(3aS,5aR,9aS)-3a-hydroxy-5-methylidene-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one

C13H18O2 — CID 10352948

IUPAC(3aS,5aR,9aS)-3a-hydroxy-5-methylidene-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one
SMILESC=C1C[C@@]2(O)CCC[C@@]23CCC(=O)C[C@H]13
InChIInChI=1S/C13H18O2/c1-9-8-13(15)5-2-4-12(13)6-3-10(14)7-11(9)12/h11,15H,1-8H2/t11-,12+,13+/m1/s1
InChIKeyJKTSKXDARLTRDB-AGIUHOORSA-N
MW206.28 g/mol
LogP2.22
Rot. Bonds

About (3aS,5aR,9aS)-3a-hydroxy-5-methylidene-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one

(3aS,5aR,9aS)-3a-hydroxy-5-methylidene-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one (PubChem CID 10352948) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (3aS,5aR,9aS)-3a-hydroxy-5-methylidene-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one.

Molecular Properties

Compound Name(3aS,5aR,9aS)-3a-hydroxy-5-methylidene-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one
PubChem CID10352948
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(3aS,5aR,9aS)-3a-hydroxy-5-methylidene-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one
SMILESC=C1C[C@@]2(O)CCC[C@@]23CCC(=O)C[C@H]13
InChIInChI=1S/C13H18O2/c1-9-8-13(15)5-2-4-12(13)6-3-10(14)7-11(9)12/h11,15H,1-8H2/t11-,12+,13+/m1/s1
InChIKeyJKTSKXDARLTRDB-AGIUHOORSA-N
XLogP2.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,9aS)-3a-hydroxy-5-methylidene-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one?
The IUPAC name of (3aS,5aR,9aS)-3a-hydroxy-5-methylidene-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one (CID 10352948) is (3aS,5aR,9aS)-3a-hydroxy-5-methylidene-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one.
What is the SMILES notation for (3aS,5aR,9aS)-3a-hydroxy-5-methylidene-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one?
The canonical SMILES for (3aS,5aR,9aS)-3a-hydroxy-5-methylidene-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one is C=C1C[C@@]2(O)CCC[C@@]23CCC(=O)C[C@H]13.
What is the InChIKey of (3aS,5aR,9aS)-3a-hydroxy-5-methylidene-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one?
The InChIKey is JKTSKXDARLTRDB-AGIUHOORSA-N. The full InChI is InChI=1S/C13H18O2/c1-9-8-13(15)5-2-4-12(13)6-3-10(14)7-11(9)12/h11,15H,1-8H2/t11-,12+,13+/m1/s1.
What are the key properties of (3aS,5aR,9aS)-3a-hydroxy-5-methylidene-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one?
(3aS,5aR,9aS)-3a-hydroxy-5-methylidene-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one has a molecular weight of 206.28 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,9aS)-3a-hydroxy-5-methylidene-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one is sourced from PubChem (CID 10352948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).