(6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol

C24H38O3 — CID 11660778

IUPAC(6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol
SMILESCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](O)C[C@@H]21
InChIInChI=1S/C24H38O3/c1-7-8-9-12-23(2,3)16-13-20(26-6)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,17-19,25H,7-12,15H2,1-6H3/t17-,18+,19+/m0/s1
InChIKeyLDEMFYDHJXZOFB-IPMKNSEASA-N
MW374.57 g/mol
LogP5.97
Rot. Bonds6

About (6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol

(6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol (PubChem CID 11660778) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is (6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol.

Molecular Properties

Compound Name(6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol
PubChem CID11660778
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name(6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol
SMILESCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](O)C[C@@H]21
InChIInChI=1S/C24H38O3/c1-7-8-9-12-23(2,3)16-13-20(26-6)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,17-19,25H,7-12,15H2,1-6H3/t17-,18+,19+/m0/s1
InChIKeyLDEMFYDHJXZOFB-IPMKNSEASA-N
XLogP5.97
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol?
The IUPAC name of (6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol (CID 11660778) is (6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol.
What is the SMILES notation for (6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol?
The canonical SMILES for (6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol is CCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](O)C[C@@H]21.
What is the InChIKey of (6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol?
The InChIKey is LDEMFYDHJXZOFB-IPMKNSEASA-N. The full InChI is InChI=1S/C24H38O3/c1-7-8-9-12-23(2,3)16-13-20(26-6)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,17-19,25H,7-12,15H2,1-6H3/t17-,18+,19+/m0/s1.
What are the key properties of (6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol?
(6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol has a molecular weight of 374.57 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol is sourced from PubChem (CID 11660778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).