(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,10aS)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-ethoxy-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-4-ethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one

C104H152ClN11O12 — CID 158388669

About (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,10aS)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-ethoxy-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-4-ethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-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,10aS)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-ethoxy-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-4-ethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one (PubChem CID 158388669) has the molecular formula C104H152ClN11O12 and a molecular weight of 1783.88 g/mol. Its IUPAC name is (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,10aS)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-ethoxy-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-4-ethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one.

Molecular Properties

• Compound Name: (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,10aS)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-ethoxy-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-4-ethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
• PubChem CID: 158388669
• Molecular Formula: C104H152ClN11O12
• Molecular Weight: 1783.88 g/mol
• Exact Mass: 1782.13
• IUPAC Name: (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,10aS)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-ethoxy-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-4-ethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
• SMILES: CCOc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)C(=O)/C(=C\O)C[C@]21C.CCOc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)C(=O)CC[C@]21C.CCOc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)C3(CC[C@]21C)OCCO3.CCOc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)c3oncc3C[C@]21C.C[C@H]1[C@@H]2CCc3c(Cl)nc(C(C)(C)C)nc3[C@@]2(C)CCC12OCCO2
• InChI: InChI=1S/C22H34N2O3.C21H29N3O2.C21H30N2O3.C20H29ClN2O2.C20H30N2O2/c1-7-25-18-15-8-9-16-14(2)22(26-12-13-27-22)11-10-21(16,6)17(15)23-19(24-18)20(3,4)5;1-7-25-18-14-8-9-15-12(2)16-13(11-22-26-16)10-21(15,6)17(14)23-19(24-18)20(3,4)5;1-7-26-18-14-8-9-15-12(2)16(25)13(11-24)10-21(15,6)17(14)22-19(23-18)20(3,4)5;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;1-7-24-17-13-8-9-14-12(2)15(23)10-11-20(14,6)16(13)21-18(22-17)19(3,4)5/h14,16H,7-13H2,1-6H3;11-12,15H,7-10H2,1-6H3;11-12,15,24H,7-10H2,1-6H3;12,14H,6-11H2,1-5H3;12,14H,7-11H2,1-6H3/b;;13-11-;;/t14-,16-,21-;2*12-,15-,21-;12-,14-,19-;12-,14-,20-/m00000/s1
• InChIKey: GWRDMJHZEJTQSM-YEYJLXAKSA-N
• XLogP: 20.96
• TPSA: 283.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 8
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1783.88
LogP ≤ 5	20.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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,10aS)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-ethoxy-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-4-ethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?

The IUPAC name of (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,10aS)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-ethoxy-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-4-ethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one (CID 158388669) is (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,10aS)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-ethoxy-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-4-ethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one.

What is the SMILES notation for (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,10aS)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-ethoxy-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-4-ethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?

The canonical SMILES for (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,10aS)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-ethoxy-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-4-ethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one is CCOc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)C(=O)/C(=C\O)C[C@]21C.CCOc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)C(=O)CC[C@]21C.CCOc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)C3(CC[C@]21C)OCCO3.CCOc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)c3oncc3C[C@]21C.C[C@H]1[C@@H]2CCc3c(Cl)nc(C(C)(C)C)nc3[C@@]2(C)CCC12OCCO2.

What is the InChIKey of (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,10aS)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-ethoxy-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-4-ethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?

The InChIKey is GWRDMJHZEJTQSM-YEYJLXAKSA-N. The full InChI is InChI=1S/C22H34N2O3.C21H29N3O2.C21H30N2O3.C20H29ClN2O2.C20H30N2O2/c1-7-25-18-15-8-9-16-14(2)22(26-12-13-27-22)11-10-21(16,6)17(15)23-19(24-18)20(3,4)5;1-7-25-18-14-8-9-15-12(2)16-13(11-22-26-16)10-21(15,6)17(14)23-19(24-18)20(3,4)5;1-7-26-18-14-8-9-15-12(2)16(25)13(11-24)10-21(15,6)17(14)22-19(23-18)20(3,4)5;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;1-7-24-17-13-8-9-14-12(2)15(23)10-11-20(14,6)16(13)21-18(22-17)19(3,4)5/h14,16H,7-13H2,1-6H3;11-12,15H,7-10H2,1-6H3;11-12,15,24H,7-10H2,1-6H3;12,14H,6-11H2,1-5H3;12,14H,7-11H2,1-6H3/b;;13-11-;;/t14-,16-,21-;2*12-,15-,21-;12-,14-,19-;12-,14-,20-/m00000/s1.

What are the key properties of (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,10aS)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-ethoxy-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-4-ethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-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,10aS)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-ethoxy-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-4-ethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one has a molecular weight of 1783.88 g/mol, XLogP of 20.96, 8 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (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,10aS)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6'aS,7'S,10'aS)-2'-tert-butyl-4'-ethoxy-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-4-ethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one is sourced from PubChem (CID 158388669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).