(1S,3aR,7aR)-1-ethenyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one

C12H18O2 — CID 10535822

IUPAC(1S,3aR,7aR)-1-ethenyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
SMILESC=C[C@@H]1CC[C@@]2(C)C(=O)CCC[C@@]12O
InChIInChI=1S/C12H18O2/c1-3-9-6-8-11(2)10(13)5-4-7-12(9,11)14/h3,9,14H,1,4-8H2,2H3/t9-,11+,12-/m1/s1
InChIKeyJOXVXUKXFRKJPH-ADEWGFFLSA-N
MW194.27 g/mol
LogP2.07
Rot. Bonds1

About (1S,3aR,7aR)-1-ethenyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one

(1S,3aR,7aR)-1-ethenyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one (PubChem CID 10535822) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1S,3aR,7aR)-1-ethenyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one.

Molecular Properties

Compound Name(1S,3aR,7aR)-1-ethenyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
PubChem CID10535822
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1S,3aR,7aR)-1-ethenyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
SMILESC=C[C@@H]1CC[C@@]2(C)C(=O)CCC[C@@]12O
InChIInChI=1S/C12H18O2/c1-3-9-6-8-11(2)10(13)5-4-7-12(9,11)14/h3,9,14H,1,4-8H2,2H3/t9-,11+,12-/m1/s1
InChIKeyJOXVXUKXFRKJPH-ADEWGFFLSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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'}

Analyze (1S,3aR,7aR)-1-ethenyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one with MolForge

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Related Compounds

5-Hydroxylucinone
CID 11379368
(3aR,7aR)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one
CID 11830031
(3aR,7aR)-1-ethenylidene-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-2H-inden-4-one
CID 15276081
7-Hydroxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 72755617
(3aR,7aR)-7a-hydroxy-3a-prop-2-enyl-3,5,6,7-tetrahydro-2H-indene-1,4-dione
CID 134861000
(1R,2S,3aS,7aS)-7a-hydroxy-1-methyl-2,3a-bis(3-methylbut-2-enyl)-1-(4-methylpent-3-enyl)-3,7-dihydro-2H-indene-4,6-dione
CID 134953741
(1R,3aR,7aS)-1-ethenyl-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydroinden-5-one
CID 134975717
ethyl (3aR,7aS)-1-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
CID 135057177
(1S,6S,8R,11R)-11-hydroxy-11-prop-2-enyltricyclo[6.3.1.01,6]dodecane-10,12-dione
CID 138981711
(3S,3aS,6R,7aS)-3-hydroxy-6-methyl-3,3a-bis(prop-2-enyl)-5,6,7,7a-tetrahydro-1H-indene-2,4-dione
CID 168330472
(3aS,7aR)-3a-hydroxy-7a-methyl-1-methylidene-3,4,6,7-tetrahydro-2H-inden-5-one
CID 10261709
1-[(3S)-7-hydroxy-7-methyloct-1-en-3-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 143286928

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aR)-1-ethenyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one?
The IUPAC name of (1S,3aR,7aR)-1-ethenyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one (CID 10535822) is (1S,3aR,7aR)-1-ethenyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one.
What is the SMILES notation for (1S,3aR,7aR)-1-ethenyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one?
The canonical SMILES for (1S,3aR,7aR)-1-ethenyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one is C=C[C@@H]1CC[C@@]2(C)C(=O)CCC[C@@]12O.
What is the InChIKey of (1S,3aR,7aR)-1-ethenyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one?
The InChIKey is JOXVXUKXFRKJPH-ADEWGFFLSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-9-6-8-11(2)10(13)5-4-7-12(9,11)14/h3,9,14H,1,4-8H2,2H3/t9-,11+,12-/m1/s1.
What are the key properties of (1S,3aR,7aR)-1-ethenyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one?
(1S,3aR,7aR)-1-ethenyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one has a molecular weight of 194.27 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aR)-1-ethenyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one is sourced from PubChem (CID 10535822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).