3-[(E)-2-(1,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-4-yl)ethenyl]-5-hydroxy-2-methylcyclohex-2-en-1-one

C20H28O2 — CID 20697601

IUPAC3-[(E)-2-(1,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-4-yl)ethenyl]-5-hydroxy-2-methylcyclohex-2-en-1-one
SMILESCC1=C(/C=C/C2=CCCC3(C)C(C)CCC23)CC(O)CC1=O
InChIInChI=1S/C20H28O2/c1-13-6-9-18-15(5-4-10-20(13,18)3)7-8-16-11-17(21)12-19(22)14(16)2/h5,7-8,13,17-18,21H,4,6,9-12H2,1-3H3/b8-7+
InChIKeyMUMFVNSZYNDPAW-BQYQJAHWSA-N
MW300.44 g/mol
LogP4.36
Rot. Bonds2

About 3-[(E)-2-(1,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-4-yl)ethenyl]-5-hydroxy-2-methylcyclohex-2-en-1-one

3-[(E)-2-(1,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-4-yl)ethenyl]-5-hydroxy-2-methylcyclohex-2-en-1-one (PubChem CID 20697601) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 3-[(E)-2-(1,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-4-yl)ethenyl]-5-hydroxy-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(E)-2-(1,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-4-yl)ethenyl]-5-hydroxy-2-methylcyclohex-2-en-1-one
PubChem CID20697601
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name3-[(E)-2-(1,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-4-yl)ethenyl]-5-hydroxy-2-methylcyclohex-2-en-1-one
SMILESCC1=C(/C=C/C2=CCCC3(C)C(C)CCC23)CC(O)CC1=O
InChIInChI=1S/C20H28O2/c1-13-6-9-18-15(5-4-10-20(13,18)3)7-8-16-11-17(21)12-19(22)14(16)2/h5,7-8,13,17-18,21H,4,6,9-12H2,1-3H3/b8-7+
InChIKeyMUMFVNSZYNDPAW-BQYQJAHWSA-N
XLogP4.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(E)-2-(1,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-4-yl)ethenyl]-5-hydroxy-2-methylcyclohex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(1S,3aR,7aS)-4-[2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-hydroxyethanone
CID 123142031
(1S)-3-[2-[(1S,3aR,7aS)-1-(1-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 123336594
(1R)-3-[(E)-2-[(1R,3aR,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 20838734
(1S)-3-[(E)-2-[(3aR,7aS)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 15558481
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,3S)-5-[(Z)-2-[(1S,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol
CID 163510138
(1S)-3-[(E)-2-[(7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-methylcyclohex-2-en-1-ol;propane-1,3-diol
CID 143086971
3-[(E)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-3-en-1-ol
CID 156963190
3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one
CID 130038182
(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
[(1S)-3-[(Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] decanoate
CID 163203235
(1R)-1-[(1S,3aR,6S,7aS)-6-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethane-1,2-diol
CID 123351504

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(1,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-4-yl)ethenyl]-5-hydroxy-2-methylcyclohex-2-en-1-one?
The IUPAC name of 3-[(E)-2-(1,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-4-yl)ethenyl]-5-hydroxy-2-methylcyclohex-2-en-1-one (CID 20697601) is 3-[(E)-2-(1,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-4-yl)ethenyl]-5-hydroxy-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(E)-2-(1,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-4-yl)ethenyl]-5-hydroxy-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(E)-2-(1,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-4-yl)ethenyl]-5-hydroxy-2-methylcyclohex-2-en-1-one is CC1=C(/C=C/C2=CCCC3(C)C(C)CCC23)CC(O)CC1=O.
What is the InChIKey of 3-[(E)-2-(1,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-4-yl)ethenyl]-5-hydroxy-2-methylcyclohex-2-en-1-one?
The InChIKey is MUMFVNSZYNDPAW-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H28O2/c1-13-6-9-18-15(5-4-10-20(13,18)3)7-8-16-11-17(21)12-19(22)14(16)2/h5,7-8,13,17-18,21H,4,6,9-12H2,1-3H3/b8-7+.
What are the key properties of 3-[(E)-2-(1,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-4-yl)ethenyl]-5-hydroxy-2-methylcyclohex-2-en-1-one?
3-[(E)-2-(1,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-4-yl)ethenyl]-5-hydroxy-2-methylcyclohex-2-en-1-one has a molecular weight of 300.44 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(1,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-4-yl)ethenyl]-5-hydroxy-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 20697601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).