(6'aS,7'S,10'aS)-2'-tert-butyl-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-chloro-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-2-tert-butyl-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-2-tert-butyl-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-methoxy-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];methane;methyl (4'aS,5'S,8'aS)-5',8'a-dimethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylate

C122H195ClN10O18 — CID 167552033

IUPAC(6'aS,7'S,10'aS)-2'-tert-butyl-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-chloro-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-2-tert-butyl-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-2-tert-butyl-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-methoxy-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];methane;methyl (4'aS,5'S,8'aS)-5',8'a-dimethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylate
SMILESC.C.C.C.C.C.COC(=O)C1CC[C@H]2[C@H](C)C3(CC[C@]2(C)C1=O)OCCO3.COc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)C(=O)/C(=C\O)C[C@]21C.COc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)C(=O)CC[C@]21C.COc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)C3(CC[C@]21C)OCCO3.C[C@H]1[C@@H]2CCc3c(Cl)nc(C(C)(C)C)nc3[C@@]2(C)CCC12OCCO2.C[C@H]1[C@@H]2CCc3c(nc(C(C)(C)C)[nH]c3=O)[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C21H32N2O3.C20H29ClN2O2.C20H30N2O3.C20H28N2O3.C19H28N2O2.C16H24O5.6CH4/c1-13-15-8-7-14-16(22-18(19(2,3)4)23-17(14)24-6)20(15,5)9-10-21(13)25-11-12-26-21;1-12-14-7-6-13-15(22-17(18(2,3)4)23-16(13)21)19(14,5)8-9-20(12)24-10-11-25-20;1-12-14-7-6-13-15(21-17(18(2,3)4)22-16(13)23)19(14,5)8-9-20(12)24-10-11-25-20;1-11-14-8-7-13-16(20(14,5)9-12(10-23)15(11)24)21-18(19(2,3)4)22-17(13)25-6;1-11-13-8-7-12-15(19(13,5)10-9-14(11)22)20-17(18(2,3)4)21-16(12)23-6;1-10-12-5-4-11(14(18)19-3)13(17)15(12,2)6-7-16(10)20-8-9-21-16;;;;;;/h13,15H,7-12H2,1-6H3;12,14H,6-11H2,1-5H3;12,14H,6-11H2,1-5H3,(H,21,22,23);10-11,14,23H,7-9H2,1-6H3;11,13H,7-10H2,1-6H3;10-12H,4-9H2,1-3H3;6*1H4/b;;;12-10-;;;;;;;;/t13-,15-,20-;2*12-,14-,19-;11-,14-,20-;11-,13-,19-;10-,11?,12-,15-;;;;;;/m000000....../s1
InChIKeyCNNPCIVKAOXRGK-FJEPSMIUSA-N
MW2125.41 g/mol
LogP24.26
Rot. Bonds4

About (6'aS,7'S,10'aS)-2'-tert-butyl-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-chloro-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-2-tert-butyl-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-2-tert-butyl-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-methoxy-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];methane;methyl (4'aS,5'S,8'aS)-5',8'a-dimethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylate

(6'aS,7'S,10'aS)-2'-tert-butyl-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-chloro-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-2-tert-butyl-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-2-tert-butyl-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-methoxy-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];methane;methyl (4'aS,5'S,8'aS)-5',8'a-dimethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylate (PubChem CID 167552033) has the molecular formula C122H195ClN10O18 and a molecular weight of 2125.41 g/mol. Its IUPAC name is (6'aS,7'S,10'aS)-2'-tert-butyl-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-chloro-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-2-tert-butyl-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-2-tert-butyl-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-methoxy-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];methane;methyl (4'aS,5'S,8'aS)-5',8'a-dimethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylate.

Molecular Properties

Compound Name(6'aS,7'S,10'aS)-2'-tert-butyl-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-chloro-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-2-tert-butyl-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-2-tert-butyl-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-methoxy-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];methane;methyl (4'aS,5'S,8'aS)-5',8'a-dimethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylate
PubChem CID167552033
Molecular FormulaC122H195ClN10O18
Molecular Weight2125.41 g/mol
Exact Mass2123.43
IUPAC Name(6'aS,7'S,10'aS)-2'-tert-butyl-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-chloro-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-2-tert-butyl-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-2-tert-butyl-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-methoxy-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];methane;methyl (4'aS,5'S,8'aS)-5',8'a-dimethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylate
SMILESC.C.C.C.C.C.COC(=O)C1CC[C@H]2[C@H](C)C3(CC[C@]2(C)C1=O)OCCO3.COc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)C(=O)/C(=C\O)C[C@]21C.COc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)C(=O)CC[C@]21C.COc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)C3(CC[C@]21C)OCCO3.C[C@H]1[C@@H]2CCc3c(Cl)nc(C(C)(C)C)nc3[C@@]2(C)CCC12OCCO2.C[C@H]1[C@@H]2CCc3c(nc(C(C)(C)C)[nH]c3=O)[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C21H32N2O3.C20H29ClN2O2.C20H30N2O3.C20H28N2O3.C19H28N2O2.C16H24O5.6CH4/c1-13-15-8-7-14-16(22-18(19(2,3)4)23-17(14)24-6)20(15,5)9-10-21(13)25-11-12-26-21;1-12-14-7-6-13-15(22-17(18(2,3)4)23-16(13)21)19(14,5)8-9-20(12)24-10-11-25-20;1-12-14-7-6-13-15(21-17(18(2,3)4)22-16(13)23)19(14,5)8-9-20(12)24-10-11-25-20;1-11-14-8-7-13-16(20(14,5)9-12(10-23)15(11)24)21-18(19(2,3)4)22-17(13)25-6;1-11-13-8-7-12-15(19(13,5)10-9-14(11)22)20-17(18(2,3)4)21-16(12)23-6;1-10-12-5-4-11(14(18)19-3)13(17)15(12,2)6-7-16(10)20-8-9-21-16;;;;;;/h13,15H,7-12H2,1-6H3;12,14H,6-11H2,1-5H3;12,14H,6-11H2,1-5H3,(H,21,22,23);10-11,14,23H,7-9H2,1-6H3;11,13H,7-10H2,1-6H3;10-12H,4-9H2,1-3H3;6*1H4/b;;;12-10-;;;;;;;;/t13-,15-,20-;2*12-,14-,19-;11-,14-,20-;11-,13-,19-;10-,11?,12-,15-;;;;;;/m000000....../s1
InChIKeyCNNPCIVKAOXRGK-FJEPSMIUSA-N
XLogP24.26
TPSA348.14 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds4
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002125.41
LogP ≤ 524.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6'aS,7'S,10'aS)-2'-tert-butyl-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-chloro-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-2-tert-butyl-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-2-tert-butyl-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-methoxy-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];methane;methyl (4'aS,5'S,8'aS)-5',8'a-dimethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6'aS,7'S,10'aS)-2'-tert-butyl-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-chloro-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-2-tert-butyl-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-2-tert-butyl-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-methoxy-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];methane;methyl (4'aS,5'S,8'aS)-5',8'a-dimethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylate?
The IUPAC name of (6'aS,7'S,10'aS)-2'-tert-butyl-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-chloro-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-2-tert-butyl-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-2-tert-butyl-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-methoxy-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];methane;methyl (4'aS,5'S,8'aS)-5',8'a-dimethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylate (CID 167552033) is (6'aS,7'S,10'aS)-2'-tert-butyl-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-chloro-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-2-tert-butyl-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-2-tert-butyl-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-methoxy-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];methane;methyl (4'aS,5'S,8'aS)-5',8'a-dimethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylate.
What is the SMILES notation for (6'aS,7'S,10'aS)-2'-tert-butyl-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-chloro-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-2-tert-butyl-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-2-tert-butyl-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-methoxy-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];methane;methyl (4'aS,5'S,8'aS)-5',8'a-dimethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylate?
The canonical SMILES for (6'aS,7'S,10'aS)-2'-tert-butyl-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-chloro-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-2-tert-butyl-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-2-tert-butyl-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-methoxy-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];methane;methyl (4'aS,5'S,8'aS)-5',8'a-dimethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylate is C.C.C.C.C.C.COC(=O)C1CC[C@H]2[C@H](C)C3(CC[C@]2(C)C1=O)OCCO3.COc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)C(=O)/C(=C\O)C[C@]21C.COc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)C(=O)CC[C@]21C.COc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)C3(CC[C@]21C)OCCO3.C[C@H]1[C@@H]2CCc3c(Cl)nc(C(C)(C)C)nc3[C@@]2(C)CCC12OCCO2.C[C@H]1[C@@H]2CCc3c(nc(C(C)(C)C)[nH]c3=O)[C@@]2(C)CCC12OCCO2.
What is the InChIKey of (6'aS,7'S,10'aS)-2'-tert-butyl-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-chloro-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-2-tert-butyl-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-2-tert-butyl-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-methoxy-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];methane;methyl (4'aS,5'S,8'aS)-5',8'a-dimethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylate?
The InChIKey is CNNPCIVKAOXRGK-FJEPSMIUSA-N. The full InChI is InChI=1S/C21H32N2O3.C20H29ClN2O2.C20H30N2O3.C20H28N2O3.C19H28N2O2.C16H24O5.6CH4/c1-13-15-8-7-14-16(22-18(19(2,3)4)23-17(14)24-6)20(15,5)9-10-21(13)25-11-12-26-21;1-12-14-7-6-13-15(22-17(18(2,3)4)23-16(13)21)19(14,5)8-9-20(12)24-10-11-25-20;1-12-14-7-6-13-15(21-17(18(2,3)4)22-16(13)23)19(14,5)8-9-20(12)24-10-11-25-20;1-11-14-8-7-13-16(20(14,5)9-12(10-23)15(11)24)21-18(19(2,3)4)22-17(13)25-6;1-11-13-8-7-12-15(19(13,5)10-9-14(11)22)20-17(18(2,3)4)21-16(12)23-6;1-10-12-5-4-11(14(18)19-3)13(17)15(12,2)6-7-16(10)20-8-9-21-16;;;;;;/h13,15H,7-12H2,1-6H3;12,14H,6-11H2,1-5H3;12,14H,6-11H2,1-5H3,(H,21,22,23);10-11,14,23H,7-9H2,1-6H3;11,13H,7-10H2,1-6H3;10-12H,4-9H2,1-3H3;6*1H4/b;;;12-10-;;;;;;;;/t13-,15-,20-;2*12-,14-,19-;11-,14-,20-;11-,13-,19-;10-,11?,12-,15-;;;;;;/m000000....../s1.
What are the key properties of (6'aS,7'S,10'aS)-2'-tert-butyl-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-chloro-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-2-tert-butyl-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-2-tert-butyl-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-methoxy-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];methane;methyl (4'aS,5'S,8'aS)-5',8'a-dimethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylate?
(6'aS,7'S,10'aS)-2'-tert-butyl-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-chloro-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-2-tert-butyl-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-2-tert-butyl-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-methoxy-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];methane;methyl (4'aS,5'S,8'aS)-5',8'a-dimethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylate has a molecular weight of 2125.41 g/mol, XLogP of 24.26, 4 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (6'aS,7'S,10'aS)-2'-tert-butyl-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-chloro-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6aS,7S,9Z,10aS)-2-tert-butyl-9-(hydroxymethylidene)-4-methoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-2-tert-butyl-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-methoxy-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];methane;methyl (4'aS,5'S,8'aS)-5',8'a-dimethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylate is sourced from PubChem (CID 167552033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).