6-[7a-methyl-4-[2-(2,3,5-trimethylcyclohexen-1-yl)ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol

C29H46O — CID 20736608

IUPAC6-[7a-methyl-4-[2-(2,3,5-trimethylcyclohexen-1-yl)ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol
SMILESCC1=C(C#CC2=CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(C)CC1C
InChIInChI=1S/C29H46O/c1-20-18-22(3)23(4)25(19-20)13-12-24-11-9-17-29(7)26(14-15-27(24)29)21(2)10-8-16-28(5,6)30/h11,20-22,26-27,30H,8-10,14-19H2,1-7H3
InChIKeyMVZATJDGOYDDMX-UHFFFAOYSA-N
MW410.69 g/mol
LogP7.70
Rot. Bonds5

About 6-[7a-methyl-4-[2-(2,3,5-trimethylcyclohexen-1-yl)ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol

6-[7a-methyl-4-[2-(2,3,5-trimethylcyclohexen-1-yl)ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol (PubChem CID 20736608) has the molecular formula C29H46O and a molecular weight of 410.69 g/mol. Its IUPAC name is 6-[7a-methyl-4-[2-(2,3,5-trimethylcyclohexen-1-yl)ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol.

Molecular Properties

Compound Name6-[7a-methyl-4-[2-(2,3,5-trimethylcyclohexen-1-yl)ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol
PubChem CID20736608
Molecular FormulaC29H46O
Molecular Weight410.69 g/mol
Exact Mass410.35
IUPAC Name6-[7a-methyl-4-[2-(2,3,5-trimethylcyclohexen-1-yl)ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol
SMILESCC1=C(C#CC2=CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(C)CC1C
InChIInChI=1S/C29H46O/c1-20-18-22(3)23(4)25(19-20)13-12-24-11-9-17-29(7)26(14-15-27(24)29)21(2)10-8-16-28(5,6)30/h11,20-22,26-27,30H,8-10,14-19H2,1-7H3
InChIKeyMVZATJDGOYDDMX-UHFFFAOYSA-N
XLogP7.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-[7a-methyl-4-[2-(2,3,5-trimethylcyclohexen-1-yl)ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol with MolForge

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Related Compounds

(6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(3S,5S)-2,3,5-trimethylcyclohexen-1-yl]ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol;[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate;(3S,5S)-1-ethynyl-2,3,5-trimethylcyclohexene;methane
CID 161414178
(1S,3S)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol
CID 10668846
3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 74992440
[(1R,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidenecyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 89461059
(1R,2S,3R)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)-4-methylcyclohex-4-ene-1,3-diol
CID 45484891
(1R,2R,3R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)-4-methylcyclohex-4-ene-1,3-diol
CID 91475875
cis-(1S,3Z,4R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol
CID 20839694
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 59035946
(6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 90787147
(6R)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 91126764
[(7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
CID 89472497
[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
CID 59054934

Frequently Asked Questions

What is the IUPAC name of 6-[7a-methyl-4-[2-(2,3,5-trimethylcyclohexen-1-yl)ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol?
The IUPAC name of 6-[7a-methyl-4-[2-(2,3,5-trimethylcyclohexen-1-yl)ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol (CID 20736608) is 6-[7a-methyl-4-[2-(2,3,5-trimethylcyclohexen-1-yl)ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol.
What is the SMILES notation for 6-[7a-methyl-4-[2-(2,3,5-trimethylcyclohexen-1-yl)ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol?
The canonical SMILES for 6-[7a-methyl-4-[2-(2,3,5-trimethylcyclohexen-1-yl)ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol is CC1=C(C#CC2=CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(C)CC1C.
What is the InChIKey of 6-[7a-methyl-4-[2-(2,3,5-trimethylcyclohexen-1-yl)ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol?
The InChIKey is MVZATJDGOYDDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O/c1-20-18-22(3)23(4)25(19-20)13-12-24-11-9-17-29(7)26(14-15-27(24)29)21(2)10-8-16-28(5,6)30/h11,20-22,26-27,30H,8-10,14-19H2,1-7H3.
What are the key properties of 6-[7a-methyl-4-[2-(2,3,5-trimethylcyclohexen-1-yl)ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol?
6-[7a-methyl-4-[2-(2,3,5-trimethylcyclohexen-1-yl)ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol has a molecular weight of 410.69 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7a-methyl-4-[2-(2,3,5-trimethylcyclohexen-1-yl)ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol is sourced from PubChem (CID 20736608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).