(3aR,7S,7aS)-7-hydroxy-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

C12H18O2 — CID 11008821

IUPAC(3aR,7S,7aS)-7-hydroxy-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESC=CC[C@]12C(=O)CC[C@H]1CCC[C@@H]2O
InChIInChI=1S/C12H18O2/c1-2-8-12-9(6-7-11(12)14)4-3-5-10(12)13/h2,9-10,13H,1,3-8H2/t9-,10+,12+/m1/s1
InChIKeyJUZKHPKKUCTYRO-SCVCMEIPSA-N
MW194.27 g/mol
LogP2.07
Rot. Bonds2

About (3aR,7S,7aS)-7-hydroxy-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

(3aR,7S,7aS)-7-hydroxy-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (PubChem CID 11008821) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3aR,7S,7aS)-7-hydroxy-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.

Molecular Properties

Compound Name(3aR,7S,7aS)-7-hydroxy-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
PubChem CID11008821
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3aR,7S,7aS)-7-hydroxy-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESC=CC[C@]12C(=O)CC[C@H]1CCC[C@@H]2O
InChIInChI=1S/C12H18O2/c1-2-8-12-9(6-7-11(12)14)4-3-5-10(12)13/h2,9-10,13H,1,3-8H2/t9-,10+,12+/m1/s1
InChIKeyJUZKHPKKUCTYRO-SCVCMEIPSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 11229012
trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 10725788
(3aR,5R,7aS)-5-methyl-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione
CID 46900318
(5S)-5-cyclohexyl-5-prop-2-enylcycloheptane-1,4-dione
CID 102087938
2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one
CID 85299271
cis-(2R,3R)-2-hydroxy-3-methyl-2-prop-2-enylcyclohexan-1-one
CID 14470980
cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one
CID 11171336
(3E,4R,4aS,5S)-3-(furan-3-ylmethylidene)-5-hydroxy-4-methyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 68967365
cis-(2R,3R)-3-[(2R)-1-hydroxyhex-5-en-2-yl]-2-methyl-2-prop-2-enylcyclopentan-1-one
CID 53381704
(3E,4R,4aS,5S)-5-hydroxy-4-methyl-4a-prop-2-enyl-3-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 68966813
2-(hydroxymethyl)-2-prop-2-enylcyclopentan-1-one
CID 45098397
(1S,7aR)-1-hydroxy-7a-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 14933503

Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aS)-7-hydroxy-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The IUPAC name of (3aR,7S,7aS)-7-hydroxy-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (CID 11008821) is (3aR,7S,7aS)-7-hydroxy-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.
What is the SMILES notation for (3aR,7S,7aS)-7-hydroxy-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The canonical SMILES for (3aR,7S,7aS)-7-hydroxy-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is C=CC[C@]12C(=O)CC[C@H]1CCC[C@@H]2O.
What is the InChIKey of (3aR,7S,7aS)-7-hydroxy-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The InChIKey is JUZKHPKKUCTYRO-SCVCMEIPSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-8-12-9(6-7-11(12)14)4-3-5-10(12)13/h2,9-10,13H,1,3-8H2/t9-,10+,12+/m1/s1.
What are the key properties of (3aR,7S,7aS)-7-hydroxy-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
(3aR,7S,7aS)-7-hydroxy-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aS)-7-hydroxy-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is sourced from PubChem (CID 11008821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).