(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-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;tritiomethane

C81H111N11O9 — CID 158611771

IUPAC(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-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;tritiomethane
SMILESCOc1nc(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)c3oncc3C[C@]21C.[3H]C.[C-]#[N+]C1=C[C@]2(C)c3nc(C(C)(C)C)nc(OC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1C[C@]2(C)c3nc(C(C)(C)C)nc(OC)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/2C20H27N3O2.C20H25N3O2.C20H28N2O3.CH4/c1-11-14-8-7-13-16(20(14,5)9-12-10-21-25-15(11)12)22-18(19(2,3)4)23-17(13)24-6;2*1-11-13-9-8-12-16(20(13,5)10-14(21-6)15(11)24)22-18(19(2,3)4)23-17(12)25-7;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;/h10-11,14H,7-9H2,1-6H3;11,13-14H,8-10H2,1-5,7H3;10-11,13H,8-9H2,1-5,7H3;10-11,14,23H,7-9H2,1-6H3;1H4/b;;;12-10-;/t11-,14-,20-;11-,13-,14?,20-;11-,13-,20-;11-,14-,20-;/m0000./s1/i;;;;1T
InChIKeyHWXPGYLLSGMUOD-GDJXMPOASA-N
MW1384.86 g/mol
LogP15.36
Rot. Bonds4

About (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-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;tritiomethane

(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-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;tritiomethane (PubChem CID 158611771) has the molecular formula C81H111N11O9 and a molecular weight of 1384.86 g/mol. Its IUPAC name is (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-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;tritiomethane.

Molecular Properties

Compound Name(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-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;tritiomethane
PubChem CID158611771
Molecular FormulaC81H111N11O9
Molecular Weight1384.86 g/mol
Exact Mass1383.86
IUPAC Name(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-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;tritiomethane
SMILESCOc1nc(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)c3oncc3C[C@]21C.[3H]C.[C-]#[N+]C1=C[C@]2(C)c3nc(C(C)(C)C)nc(OC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1C[C@]2(C)c3nc(C(C)(C)C)nc(OC)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/2C20H27N3O2.C20H25N3O2.C20H28N2O3.CH4/c1-11-14-8-7-13-16(20(14,5)9-12-10-21-25-15(11)12)22-18(19(2,3)4)23-17(13)24-6;2*1-11-13-9-8-12-16(20(13,5)10-14(21-6)15(11)24)22-18(19(2,3)4)23-17(12)25-7;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;/h10-11,14H,7-9H2,1-6H3;11,13-14H,8-10H2,1-5,7H3;10-11,13H,8-9H2,1-5,7H3;10-11,14,23H,7-9H2,1-6H3;1H4/b;;;12-10-;/t11-,14-,20-;11-,13-,14?,20-;11-,13-,20-;11-,14-,20-;/m0000./s1/i;;;;1T
InChIKeyHWXPGYLLSGMUOD-GDJXMPOASA-N
XLogP15.36
TPSA246.23 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001384.86
LogP ≤ 515.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

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 (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-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;tritiomethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;tritiomethane?
The IUPAC name of (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-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;tritiomethane (CID 158611771) is (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-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;tritiomethane.
What is the SMILES notation for (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-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;tritiomethane?
The canonical SMILES for (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-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;tritiomethane is 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)c3oncc3C[C@]21C.[3H]C.[C-]#[N+]C1=C[C@]2(C)c3nc(C(C)(C)C)nc(OC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1C[C@]2(C)c3nc(C(C)(C)C)nc(OC)c3CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (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-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;tritiomethane?
The InChIKey is HWXPGYLLSGMUOD-GDJXMPOASA-N. The full InChI is InChI=1S/2C20H27N3O2.C20H25N3O2.C20H28N2O3.CH4/c1-11-14-8-7-13-16(20(14,5)9-12-10-21-25-15(11)12)22-18(19(2,3)4)23-17(13)24-6;2*1-11-13-9-8-12-16(20(13,5)10-14(21-6)15(11)24)22-18(19(2,3)4)23-17(12)25-7;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;/h10-11,14H,7-9H2,1-6H3;11,13-14H,8-10H2,1-5,7H3;10-11,13H,8-9H2,1-5,7H3;10-11,14,23H,7-9H2,1-6H3;1H4/b;;;12-10-;/t11-,14-,20-;11-,13-,14?,20-;11-,13-,20-;11-,14-,20-;/m0000./s1/i;;;;1T.
What are the key properties of (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-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;tritiomethane?
(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-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;tritiomethane has a molecular weight of 1384.86 g/mol, XLogP of 15.36, 4 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2-tert-butyl-4-methoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;tritiomethane is sourced from PubChem (CID 158611771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).