(5'aS,6'S,9'aS)-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(4'aS,5'S,8'aS)-2'-benzyl-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;(5aS,6S,9aS)-2-bromo-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one;(5aS,6S,10aS)-2-bromo-6,10a-dimethyl-3-phenyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole;(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one;(5aS,6S,9aS)-2-bromo-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one

C142H159Br5N14O12 — CID 160833968

IUPAC(5'aS,6'S,9'aS)-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(4'aS,5'S,8'aS)-2'-benzyl-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;(5aS,6S,9aS)-2-bromo-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one;(5aS,6S,10aS)-2-bromo-6,10a-dimethyl-3-phenyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole;(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one;(5aS,6S,9aS)-2-bromo-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
SMILESC[C@@H]1C(=O)/C(=C\O)C[C@]2(C)c3nc(Br)n(-c4ccccc4)c3CC[C@@H]12.C[C@@H]1C(=O)CC[C@]2(C)c3nc(Br)n(-c4ccccc4)c3CC[C@@H]12.C[C@@H]1c2oncc2C[C@]2(C)c3nc(Br)n(-c4ccccc4)c3CC[C@@H]12.C[C@H]1[C@@H]2CC=C(Cc3ccccc3)C(=O)[C@@]2(C)CCC12OCCO2.C[C@H]1[C@@H]2CCc3c(nc(Br)n3-c3ccccc3)[C@@]2(C)CCC12OCCO2.C[C@H]1[C@@H]2CCc3c(ncn3-c3ccccc3)[C@@]2(C)CCC12OCCO2.[C-]#[N+]C1C[C@]2(C)c3nc(Br)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C21H25BrN2O2.C21H26N2O2.C21H26O3.2C20H20BrN3O.C20H21BrN2O2.C19H21BrN2O/c1-14-16-8-9-17-18(20(16,2)10-11-21(14)25-12-13-26-21)23-19(22)24(17)15-6-4-3-5-7-15;1-15-17-8-9-18-19(22-14-23(18)16-6-4-3-5-7-16)20(17,2)10-11-21(15)24-12-13-25-21;1-15-18-9-8-17(14-16-6-4-3-5-7-16)19(22)20(18,2)10-11-21(15)23-12-13-24-21;1-12-15-8-9-16-18(20(15,2)10-13-11-22-25-17(12)13)23-19(21)24(16)14-6-4-3-5-7-14;1-12-14-9-10-16-18(20(14,2)11-15(22-3)17(12)25)23-19(21)24(16)13-7-5-4-6-8-13;1-12-15-8-9-16-18(20(15,2)10-13(11-24)17(12)25)22-19(21)23(16)14-6-4-3-5-7-14;1-12-14-8-9-15-17(19(14,2)11-10-16(12)23)21-18(20)22(15)13-6-4-3-5-7-13/h3-7,14,16H,8-13H2,1-2H3;3-7,14-15,17H,8-13H2,1-2H3;3-8,15,18H,9-14H2,1-2H3;3-7,11-12,15H,8-10H2,1-2H3;4-8,12,14-15H,9-11H2,1-2H3;3-7,11-12,15,24H,8-10H2,1-2H3;3-7,12,14H,8-11H2,1-2H3/b;;;;;13-11-;/t14-,16-,20-;15-,17-,20-;15-,18-,20-;12-,15-,20-;12-,14-,15?,20-;12-,15-,20-;12-,14-,19-/m0000000/s1
InChIKeySHDZUVUFPLWIQR-COBWWPNCSA-N
MW2653.44 g/mol
LogP30.53
Rot. Bonds8

About (5'aS,6'S,9'aS)-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(4'aS,5'S,8'aS)-2'-benzyl-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;(5aS,6S,9aS)-2-bromo-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one;(5aS,6S,10aS)-2-bromo-6,10a-dimethyl-3-phenyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole;(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one;(5aS,6S,9aS)-2-bromo-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one

(5'aS,6'S,9'aS)-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(4'aS,5'S,8'aS)-2'-benzyl-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;(5aS,6S,9aS)-2-bromo-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one;(5aS,6S,10aS)-2-bromo-6,10a-dimethyl-3-phenyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole;(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one;(5aS,6S,9aS)-2-bromo-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one (PubChem CID 160833968) has the molecular formula C142H159Br5N14O12 and a molecular weight of 2653.44 g/mol. Its IUPAC name is (5'aS,6'S,9'aS)-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(4'aS,5'S,8'aS)-2'-benzyl-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;(5aS,6S,9aS)-2-bromo-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one;(5aS,6S,10aS)-2-bromo-6,10a-dimethyl-3-phenyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole;(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one;(5aS,6S,9aS)-2-bromo-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5'aS,6'S,9'aS)-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(4'aS,5'S,8'aS)-2'-benzyl-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;(5aS,6S,9aS)-2-bromo-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one;(5aS,6S,10aS)-2-bromo-6,10a-dimethyl-3-phenyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole;(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one;(5aS,6S,9aS)-2-bromo-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
PubChem CID160833968
Molecular FormulaC142H159Br5N14O12
Molecular Weight2653.44 g/mol
Exact Mass2646.82
IUPAC Name(5'aS,6'S,9'aS)-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(4'aS,5'S,8'aS)-2'-benzyl-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;(5aS,6S,9aS)-2-bromo-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one;(5aS,6S,10aS)-2-bromo-6,10a-dimethyl-3-phenyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole;(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one;(5aS,6S,9aS)-2-bromo-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
SMILESC[C@@H]1C(=O)/C(=C\O)C[C@]2(C)c3nc(Br)n(-c4ccccc4)c3CC[C@@H]12.C[C@@H]1C(=O)CC[C@]2(C)c3nc(Br)n(-c4ccccc4)c3CC[C@@H]12.C[C@@H]1c2oncc2C[C@]2(C)c3nc(Br)n(-c4ccccc4)c3CC[C@@H]12.C[C@H]1[C@@H]2CC=C(Cc3ccccc3)C(=O)[C@@]2(C)CCC12OCCO2.C[C@H]1[C@@H]2CCc3c(nc(Br)n3-c3ccccc3)[C@@]2(C)CCC12OCCO2.C[C@H]1[C@@H]2CCc3c(ncn3-c3ccccc3)[C@@]2(C)CCC12OCCO2.[C-]#[N+]C1C[C@]2(C)c3nc(Br)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C21H25BrN2O2.C21H26N2O2.C21H26O3.2C20H20BrN3O.C20H21BrN2O2.C19H21BrN2O/c1-14-16-8-9-17-18(20(16,2)10-11-21(14)25-12-13-26-21)23-19(22)24(17)15-6-4-3-5-7-15;1-15-17-8-9-18-19(22-14-23(18)16-6-4-3-5-7-16)20(17,2)10-11-21(15)24-12-13-25-21;1-15-18-9-8-17(14-16-6-4-3-5-7-16)19(22)20(18,2)10-11-21(15)23-12-13-24-21;1-12-15-8-9-16-18(20(15,2)10-13-11-22-25-17(12)13)23-19(21)24(16)14-6-4-3-5-7-14;1-12-14-9-10-16-18(20(14,2)11-15(22-3)17(12)25)23-19(21)24(16)13-7-5-4-6-8-13;1-12-15-8-9-16-18(20(15,2)10-13(11-24)17(12)25)22-19(21)23(16)14-6-4-3-5-7-14;1-12-14-8-9-15-17(19(14,2)11-10-16(12)23)21-18(20)22(15)13-6-4-3-5-7-13/h3-7,14,16H,8-13H2,1-2H3;3-7,14-15,17H,8-13H2,1-2H3;3-8,15,18H,9-14H2,1-2H3;3-7,11-12,15H,8-10H2,1-2H3;4-8,12,14-15H,9-11H2,1-2H3;3-7,11-12,15,24H,8-10H2,1-2H3;3-7,12,14H,8-11H2,1-2H3/b;;;;;13-11-;/t14-,16-,20-;15-,17-,20-;15-,18-,20-;12-,15-,20-;12-,14-,15?,20-;12-,15-,20-;12-,14-,19-/m0000000/s1
InChIKeySHDZUVUFPLWIQR-COBWWPNCSA-N
XLogP30.53
TPSA281.20 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds8
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002653.44
LogP ≤ 530.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5'aS,6'S,9'aS)-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(4'aS,5'S,8'aS)-2'-benzyl-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;(5aS,6S,9aS)-2-bromo-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one;(5aS,6S,10aS)-2-bromo-6,10a-dimethyl-3-phenyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole;(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one;(5aS,6S,9aS)-2-bromo-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5'aS,6'S,9'aS)-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(4'aS,5'S,8'aS)-2'-benzyl-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;(5aS,6S,9aS)-2-bromo-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one;(5aS,6S,10aS)-2-bromo-6,10a-dimethyl-3-phenyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole;(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one;(5aS,6S,9aS)-2-bromo-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5'aS,6'S,9'aS)-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(4'aS,5'S,8'aS)-2'-benzyl-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;(5aS,6S,9aS)-2-bromo-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one;(5aS,6S,10aS)-2-bromo-6,10a-dimethyl-3-phenyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole;(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one;(5aS,6S,9aS)-2-bromo-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one (CID 160833968) is (5'aS,6'S,9'aS)-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(4'aS,5'S,8'aS)-2'-benzyl-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;(5aS,6S,9aS)-2-bromo-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one;(5aS,6S,10aS)-2-bromo-6,10a-dimethyl-3-phenyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole;(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one;(5aS,6S,9aS)-2-bromo-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5'aS,6'S,9'aS)-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(4'aS,5'S,8'aS)-2'-benzyl-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;(5aS,6S,9aS)-2-bromo-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one;(5aS,6S,10aS)-2-bromo-6,10a-dimethyl-3-phenyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole;(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one;(5aS,6S,9aS)-2-bromo-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5'aS,6'S,9'aS)-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(4'aS,5'S,8'aS)-2'-benzyl-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;(5aS,6S,9aS)-2-bromo-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one;(5aS,6S,10aS)-2-bromo-6,10a-dimethyl-3-phenyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole;(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one;(5aS,6S,9aS)-2-bromo-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one is C[C@@H]1C(=O)/C(=C\O)C[C@]2(C)c3nc(Br)n(-c4ccccc4)c3CC[C@@H]12.C[C@@H]1C(=O)CC[C@]2(C)c3nc(Br)n(-c4ccccc4)c3CC[C@@H]12.C[C@@H]1c2oncc2C[C@]2(C)c3nc(Br)n(-c4ccccc4)c3CC[C@@H]12.C[C@H]1[C@@H]2CC=C(Cc3ccccc3)C(=O)[C@@]2(C)CCC12OCCO2.C[C@H]1[C@@H]2CCc3c(nc(Br)n3-c3ccccc3)[C@@]2(C)CCC12OCCO2.C[C@H]1[C@@H]2CCc3c(ncn3-c3ccccc3)[C@@]2(C)CCC12OCCO2.[C-]#[N+]C1C[C@]2(C)c3nc(Br)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (5'aS,6'S,9'aS)-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(4'aS,5'S,8'aS)-2'-benzyl-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;(5aS,6S,9aS)-2-bromo-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one;(5aS,6S,10aS)-2-bromo-6,10a-dimethyl-3-phenyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole;(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one;(5aS,6S,9aS)-2-bromo-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
The InChIKey is SHDZUVUFPLWIQR-COBWWPNCSA-N. The full InChI is InChI=1S/C21H25BrN2O2.C21H26N2O2.C21H26O3.2C20H20BrN3O.C20H21BrN2O2.C19H21BrN2O/c1-14-16-8-9-17-18(20(16,2)10-11-21(14)25-12-13-26-21)23-19(22)24(17)15-6-4-3-5-7-15;1-15-17-8-9-18-19(22-14-23(18)16-6-4-3-5-7-16)20(17,2)10-11-21(15)24-12-13-25-21;1-15-18-9-8-17(14-16-6-4-3-5-7-16)19(22)20(18,2)10-11-21(15)23-12-13-24-21;1-12-15-8-9-16-18(20(15,2)10-13-11-22-25-17(12)13)23-19(21)24(16)14-6-4-3-5-7-14;1-12-14-9-10-16-18(20(14,2)11-15(22-3)17(12)25)23-19(21)24(16)13-7-5-4-6-8-13;1-12-15-8-9-16-18(20(15,2)10-13(11-24)17(12)25)22-19(21)23(16)14-6-4-3-5-7-14;1-12-14-8-9-15-17(19(14,2)11-10-16(12)23)21-18(20)22(15)13-6-4-3-5-7-13/h3-7,14,16H,8-13H2,1-2H3;3-7,14-15,17H,8-13H2,1-2H3;3-8,15,18H,9-14H2,1-2H3;3-7,11-12,15H,8-10H2,1-2H3;4-8,12,14-15H,9-11H2,1-2H3;3-7,11-12,15,24H,8-10H2,1-2H3;3-7,12,14H,8-11H2,1-2H3/b;;;;;13-11-;/t14-,16-,20-;15-,17-,20-;15-,18-,20-;12-,15-,20-;12-,14-,15?,20-;12-,15-,20-;12-,14-,19-/m0000000/s1.
What are the key properties of (5'aS,6'S,9'aS)-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(4'aS,5'S,8'aS)-2'-benzyl-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;(5aS,6S,9aS)-2-bromo-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one;(5aS,6S,10aS)-2-bromo-6,10a-dimethyl-3-phenyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole;(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one;(5aS,6S,9aS)-2-bromo-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
(5'aS,6'S,9'aS)-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(4'aS,5'S,8'aS)-2'-benzyl-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;(5aS,6S,9aS)-2-bromo-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one;(5aS,6S,10aS)-2-bromo-6,10a-dimethyl-3-phenyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole;(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one;(5aS,6S,9aS)-2-bromo-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one has a molecular weight of 2653.44 g/mol, XLogP of 30.53, 8 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (5'aS,6'S,9'aS)-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(4'aS,5'S,8'aS)-2'-benzyl-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;(5aS,6S,9aS)-2-bromo-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one;(5aS,6S,10aS)-2-bromo-6,10a-dimethyl-3-phenyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole;(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one;(5aS,6S,9aS)-2-bromo-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 160833968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).