1-[(1S,3aR,7S,7aS)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-hydroxyethanone

C15H24O2 — CID 11333831

IUPAC1-[(1S,3aR,7S,7aS)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-hydroxyethanone
SMILESC=C1CC[C@@H](C(C)C)[C@@H]2[C@@H](C(=O)CO)CC[C@@H]12
InChIInChI=1S/C15H24O2/c1-9(2)11-5-4-10(3)12-6-7-13(15(11)12)14(17)8-16/h9,11-13,15-16H,3-8H2,1-2H3/t11-,12-,13+,15-/m0/s1
InChIKeyZKICAUCMQVTPQE-XPCVCDNBSA-N
MW236.35 g/mol
LogP2.81
Rot. Bonds3

About 1-[(1S,3aR,7S,7aS)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-hydroxyethanone

1-[(1S,3aR,7S,7aS)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-hydroxyethanone (PubChem CID 11333831) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1-[(1S,3aR,7S,7aS)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1S,3aR,7S,7aS)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-hydroxyethanone
PubChem CID11333831
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-[(1S,3aR,7S,7aS)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-hydroxyethanone
SMILESC=C1CC[C@@H](C(C)C)[C@@H]2[C@@H](C(=O)CO)CC[C@@H]12
InChIInChI=1S/C15H24O2/c1-9(2)11-5-4-10(3)12-6-7-13(15(11)12)14(17)8-16/h9,11-13,15-16H,3-8H2,1-2H3/t11-,12-,13+,15-/m0/s1
InChIKeyZKICAUCMQVTPQE-XPCVCDNBSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1S,3aR,7S,7aS)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-hydroxyethanone with MolForge

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Related Compounds

1-(5-Hydroxy-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl)ethanone
CID 131752706
1-(3-Hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl)ethanone
CID 12308852
Tuberonone
CID 101638269
Teclenone A
CID 637008
Teclenone B
CID 10354116
1-((3S,3aR,5R,7aS)-Octahydro-3-hydroxy-7a-methyl-5-(1-methylethenyl)-3aH-inden-3a-yl)ethanone
CID 5316283
6-(Hydroxymethyl)-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decan-8-one
CID 14258983
Sesquiterpenes
CID 139087999
Pulioplopanone A
CID 44575380
(3S,3aS,4S,7aR)-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
CID 14414551
1-[(1S,3aS,4R,6S,7aS)-4-hydroxy-1-methyl-6-prop-1-en-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone
CID 162908021
1-[(1S,3aR,7S,7aR)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-hydroxyethanone
CID 162941167

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aR,7S,7aS)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(1S,3aR,7S,7aS)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-hydroxyethanone (CID 11333831) is 1-[(1S,3aR,7S,7aS)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1S,3aR,7S,7aS)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1S,3aR,7S,7aS)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-hydroxyethanone is C=C1CC[C@@H](C(C)C)[C@@H]2[C@@H](C(=O)CO)CC[C@@H]12.
What is the InChIKey of 1-[(1S,3aR,7S,7aS)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-hydroxyethanone?
The InChIKey is ZKICAUCMQVTPQE-XPCVCDNBSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)11-5-4-10(3)12-6-7-13(15(11)12)14(17)8-16/h9,11-13,15-16H,3-8H2,1-2H3/t11-,12-,13+,15-/m0/s1.
What are the key properties of 1-[(1S,3aR,7S,7aS)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-hydroxyethanone?
1-[(1S,3aR,7S,7aS)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-hydroxyethanone has a molecular weight of 236.35 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aR,7S,7aS)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 11333831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).