(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;carbon dioxide;2-[(1S,6R)-3,6-dimethylcyclohex-2-en-1-yl]-1,3-dimethoxy-5-pentylbenzene

C43H62O6 — CID 159446525

IUPAC(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;carbon dioxide;2-[(1S,6R)-3,6-dimethylcyclohex-2-en-1-yl]-1,3-dimethoxy-5-pentylbenzene
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.CCCCCc1cc(OC)c([C@@H]2C=C(C)CC[C@H]2C)c(OC)c1.O=C=O
InChIInChI=1S/C21H30O2.C21H32O2.CO2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15;1-6-7-8-9-17-13-19(22-4)21(20(14-17)23-5)18-12-15(2)10-11-16(18)3;2-1-3/h11-13,16-17,22H,5-10H2,1-4H3;12-14,16,18H,6-11H2,1-5H3;/t16-,17-;16-,18-;/m11./s1
InChIKeyLSVDHSRTEWODCL-BAFJSFIKSA-N
MW674.96 g/mol
LogP11.05
Rot. Bonds11

About (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;carbon dioxide;2-[(1S,6R)-3,6-dimethylcyclohex-2-en-1-yl]-1,3-dimethoxy-5-pentylbenzene

(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;carbon dioxide;2-[(1S,6R)-3,6-dimethylcyclohex-2-en-1-yl]-1,3-dimethoxy-5-pentylbenzene (PubChem CID 159446525) has the molecular formula C43H62O6 and a molecular weight of 674.96 g/mol. Its IUPAC name is (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;carbon dioxide;2-[(1S,6R)-3,6-dimethylcyclohex-2-en-1-yl]-1,3-dimethoxy-5-pentylbenzene.

Molecular Properties

Compound Name(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;carbon dioxide;2-[(1S,6R)-3,6-dimethylcyclohex-2-en-1-yl]-1,3-dimethoxy-5-pentylbenzene
PubChem CID159446525
Molecular FormulaC43H62O6
Molecular Weight674.96 g/mol
Exact Mass674.45
IUPAC Name(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;carbon dioxide;2-[(1S,6R)-3,6-dimethylcyclohex-2-en-1-yl]-1,3-dimethoxy-5-pentylbenzene
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.CCCCCc1cc(OC)c([C@@H]2C=C(C)CC[C@H]2C)c(OC)c1.O=C=O
InChIInChI=1S/C21H30O2.C21H32O2.CO2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15;1-6-7-8-9-17-13-19(22-4)21(20(14-17)23-5)18-12-15(2)10-11-16(18)3;2-1-3/h11-13,16-17,22H,5-10H2,1-4H3;12-14,16,18H,6-11H2,1-5H3;/t16-,17-;16-,18-;/m11./s1
InChIKeyLSVDHSRTEWODCL-BAFJSFIKSA-N
XLogP11.05
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.96
LogP ≤ 511.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;carbon dioxide;2-[(1S,6R)-3,6-dimethylcyclohex-2-en-1-yl]-1,3-dimethoxy-5-pentylbenzene with MolForge

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Related Compounds

3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 78411013
(6aS,10aS)-3-hexyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 155318981
(6aR,10aR)-6,6,9-trimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 11120702
(6aR,10aR)-9-methyl-3-pentyl-6,6-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 59370858
[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] hydrogen phosphate
CID 171720295
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 160843139
2-methyl-3-methylidenehex-1-ene;6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 143815465
6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,6-diol
CID 169258963
[(6aS,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy-trimethylsilane
CID 91746625
[(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate
CID 143815453
(6aR)-3-(5-bromopentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 90382188
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;tritiomethane
CID 158664241

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;carbon dioxide;2-[(1S,6R)-3,6-dimethylcyclohex-2-en-1-yl]-1,3-dimethoxy-5-pentylbenzene?
The IUPAC name of (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;carbon dioxide;2-[(1S,6R)-3,6-dimethylcyclohex-2-en-1-yl]-1,3-dimethoxy-5-pentylbenzene (CID 159446525) is (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;carbon dioxide;2-[(1S,6R)-3,6-dimethylcyclohex-2-en-1-yl]-1,3-dimethoxy-5-pentylbenzene.
What is the SMILES notation for (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;carbon dioxide;2-[(1S,6R)-3,6-dimethylcyclohex-2-en-1-yl]-1,3-dimethoxy-5-pentylbenzene?
The canonical SMILES for (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;carbon dioxide;2-[(1S,6R)-3,6-dimethylcyclohex-2-en-1-yl]-1,3-dimethoxy-5-pentylbenzene is CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.CCCCCc1cc(OC)c([C@@H]2C=C(C)CC[C@H]2C)c(OC)c1.O=C=O.
What is the InChIKey of (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;carbon dioxide;2-[(1S,6R)-3,6-dimethylcyclohex-2-en-1-yl]-1,3-dimethoxy-5-pentylbenzene?
The InChIKey is LSVDHSRTEWODCL-BAFJSFIKSA-N. The full InChI is InChI=1S/C21H30O2.C21H32O2.CO2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15;1-6-7-8-9-17-13-19(22-4)21(20(14-17)23-5)18-12-15(2)10-11-16(18)3;2-1-3/h11-13,16-17,22H,5-10H2,1-4H3;12-14,16,18H,6-11H2,1-5H3;/t16-,17-;16-,18-;/m11./s1.
What are the key properties of (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;carbon dioxide;2-[(1S,6R)-3,6-dimethylcyclohex-2-en-1-yl]-1,3-dimethoxy-5-pentylbenzene?
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;carbon dioxide;2-[(1S,6R)-3,6-dimethylcyclohex-2-en-1-yl]-1,3-dimethoxy-5-pentylbenzene has a molecular weight of 674.96 g/mol, XLogP of 11.05, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;carbon dioxide;2-[(1S,6R)-3,6-dimethylcyclohex-2-en-1-yl]-1,3-dimethoxy-5-pentylbenzene is sourced from PubChem (CID 159446525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).