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

C21H30O3 — CID 123142031

IUPAC1-[(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
SMILESCC1=C(C=CC2=CCC[C@]3(C)[C@@H](C(=O)CO)CC[C@@H]23)C[C@@H](O)CC1
InChIInChI=1S/C21H30O3/c1-14-5-8-17(23)12-16(14)7-6-15-4-3-11-21(2)18(15)9-10-19(21)20(24)13-22/h4,6-7,17-19,22-23H,3,5,8-13H2,1-2H3/t17-,18-,19+,21-/m0/s1
InChIKeyQNACYKJZDWDDDG-HUUJSLGLSA-N
MW330.47 g/mol
LogP3.72
Rot. Bonds4

About 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

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 (PubChem CID 123142031) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID123142031
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name1-[(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
SMILESCC1=C(C=CC2=CCC[C@]3(C)[C@@H](C(=O)CO)CC[C@@H]23)C[C@@H](O)CC1
InChIInChI=1S/C21H30O3/c1-14-5-8-17(23)12-16(14)7-6-15-4-3-11-21(2)18(15)9-10-19(21)20(24)13-22/h4,6-7,17-19,22-23H,3,5,8-13H2,1-2H3/t17-,18-,19+,21-/m0/s1
InChIKeyQNACYKJZDWDDDG-HUUJSLGLSA-N
XLogP3.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

(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
(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
(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
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
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
1-[(1R,3aS,6R,7aS)-1,6-dihydroxy-4-[(E)-2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-3,3a,6,7-tetrahydro-2H-inden-1-yl]-2-hydroxyethanone
CID 70815458
(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
[(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
1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxyethanone
CID 87827674
2-hydroxy-1-[(3R,8R,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124911348
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C=CC2=CCC[C@]3(C)[C@@H](C(=O)CO)CC[C@@H]23)C[C@@H](O)CC1.
What is the InChIKey of 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?
The InChIKey is QNACYKJZDWDDDG-HUUJSLGLSA-N. The full InChI is InChI=1S/C21H30O3/c1-14-5-8-17(23)12-16(14)7-6-15-4-3-11-21(2)18(15)9-10-19(21)20(24)13-22/h4,6-7,17-19,22-23H,3,5,8-13H2,1-2H3/t17-,18-,19+,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 330.47 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123142031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).