(6aS,7S,10aS)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-sulfanylidenespiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline]-4'-one;(6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dichloro-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;methane

C80H117Cl3N10O12S — CID 160844008

About (6aS,7S,10aS)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-sulfanylidenespiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline]-4'-one;(6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dichloro-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;methane

(6aS,7S,10aS)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-sulfanylidenespiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline]-4'-one;(6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dichloro-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;methane (PubChem CID 160844008) has the molecular formula C80H117Cl3N10O12S and a molecular weight of 1549.30 g/mol. Its IUPAC name is (6aS,7S,10aS)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-sulfanylidenespiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline]-4'-one;(6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dichloro-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;methane.

Molecular Properties

• Compound Name: (6aS,7S,10aS)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-sulfanylidenespiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline]-4'-one;(6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dichloro-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;methane
• PubChem CID: 160844008
• Molecular Formula: C80H117Cl3N10O12S
• Molecular Weight: 1549.30 g/mol
• Exact Mass: 1546.76
• IUPAC Name: (6aS,7S,10aS)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-sulfanylidenespiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline]-4'-one;(6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dichloro-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;methane
• SMILES: C.C.C.C.C.COc1nc(Cl)nc2c1CC[C@H]1[C@H](C)C(=O)CC[C@]21C.COc1nc(OC)c2c(n1)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC2.C[C@@H]1C(=O)CC[C@]2(C)c3[nH]c(=O)[nH]c(=O)c3CC[C@@H]12.C[C@@H]1C(=O)CC[C@]2(C)c3nc(Cl)nc(Cl)c3CC[C@@H]12.C[C@H]1[C@@H]2CCc3c([nH]c(=S)[nH]c3=O)[C@@]2(C)CCC12OCCO2
• InChI: InChI=1S/C16H22N2O3S.C16H22N2O3.C15H19ClN2O2.C14H16Cl2N2O.C14H18N2O3.5CH4/c1-9-11-4-3-10-12(17-14(22)18-13(10)19)15(11,2)5-6-16(9)20-7-8-21-16;1-9-11-6-5-10-13(16(11,2)8-7-12(9)19)17-15(21-4)18-14(10)20-3;1-8-10-5-4-9-12(15(10,2)7-6-11(8)19)17-14(16)18-13(9)20-3;1-7-9-4-3-8-11(17-13(16)18-12(8)15)14(9,2)6-5-10(7)19;1-7-9-4-3-8-11(15-13(19)16-12(8)18)14(9,2)6-5-10(7)17;;;;;/h9,11H,3-8H2,1-2H3,(H2,17,18,19,22);9,11H,5-8H2,1-4H3;8,10H,4-7H2,1-3H3;7,9H,3-6H2,1-2H3;7,9H,3-6H2,1-2H3,(H2,15,16,18,19);5*1H4/t9-,11-,15-;9-,11-,16-;8-,10-,15-;2*7-,9-,14-;;;;;/m00000...../s1
• InChIKey: SIKCFOKUUPELLR-UGBOKIFPSA-N
• XLogP: 15.36
• TPSA: 306.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1549.30
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aS)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-sulfanylidenespiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline]-4'-one;(6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dichloro-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;methane?

The IUPAC name of (6aS,7S,10aS)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-sulfanylidenespiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline]-4'-one;(6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dichloro-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;methane (CID 160844008) is (6aS,7S,10aS)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-sulfanylidenespiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline]-4'-one;(6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dichloro-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;methane.

What is the SMILES notation for (6aS,7S,10aS)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-sulfanylidenespiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline]-4'-one;(6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dichloro-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;methane?

The canonical SMILES for (6aS,7S,10aS)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-sulfanylidenespiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline]-4'-one;(6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dichloro-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;methane is C.C.C.C.C.COc1nc(Cl)nc2c1CC[C@H]1[C@H](C)C(=O)CC[C@]21C.COc1nc(OC)c2c(n1)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC2.C[C@@H]1C(=O)CC[C@]2(C)c3[nH]c(=O)[nH]c(=O)c3CC[C@@H]12.C[C@@H]1C(=O)CC[C@]2(C)c3nc(Cl)nc(Cl)c3CC[C@@H]12.C[C@H]1[C@@H]2CCc3c([nH]c(=S)[nH]c3=O)[C@@]2(C)CCC12OCCO2.

What is the InChIKey of (6aS,7S,10aS)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-sulfanylidenespiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline]-4'-one;(6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dichloro-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;methane?

The InChIKey is SIKCFOKUUPELLR-UGBOKIFPSA-N. The full InChI is InChI=1S/C16H22N2O3S.C16H22N2O3.C15H19ClN2O2.C14H16Cl2N2O.C14H18N2O3.5CH4/c1-9-11-4-3-10-12(17-14(22)18-13(10)19)15(11,2)5-6-16(9)20-7-8-21-16;1-9-11-6-5-10-13(16(11,2)8-7-12(9)19)17-15(21-4)18-14(10)20-3;1-8-10-5-4-9-12(15(10,2)7-6-11(8)19)17-14(16)18-13(9)20-3;1-7-9-4-3-8-11(17-13(16)18-12(8)15)14(9,2)6-5-10(7)19;1-7-9-4-3-8-11(15-13(19)16-12(8)18)14(9,2)6-5-10(7)17;;;;;/h9,11H,3-8H2,1-2H3,(H2,17,18,19,22);9,11H,5-8H2,1-4H3;8,10H,4-7H2,1-3H3;7,9H,3-6H2,1-2H3;7,9H,3-6H2,1-2H3,(H2,15,16,18,19);5*1H4/t9-,11-,15-;9-,11-,16-;8-,10-,15-;2*7-,9-,14-;;;;;/m00000...../s1.

What are the key properties of (6aS,7S,10aS)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-sulfanylidenespiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline]-4'-one;(6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dichloro-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;methane?

(6aS,7S,10aS)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-sulfanylidenespiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline]-4'-one;(6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dichloro-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;methane has a molecular weight of 1549.30 g/mol, XLogP of 15.36, 3 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,7S,10aS)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-sulfanylidenespiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline]-4'-one;(6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dichloro-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;methane is sourced from PubChem (CID 160844008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).