(6S,6aS)-6-hydroxy-6a-methyl-1,4,5,6-tetrahydropentalen-2-one

C9H12O2 — CID 101379482

IUPAC(6S,6aS)-6-hydroxy-6a-methyl-1,4,5,6-tetrahydropentalen-2-one
SMILESC[C@]12CC(=O)C=C1CC[C@@H]2O
InChIInChI=1S/C9H12O2/c1-9-5-7(10)4-6(9)2-3-8(9)11/h4,8,11H,2-3,5H2,1H3/t8-,9-/m0/s1
InChIKeyDUMSFMDHPYDCRU-IUCAKERBSA-N
MW152.19 g/mol
LogP1.05
Rot. Bonds

About (6S,6aS)-6-hydroxy-6a-methyl-1,4,5,6-tetrahydropentalen-2-one

(6S,6aS)-6-hydroxy-6a-methyl-1,4,5,6-tetrahydropentalen-2-one (PubChem CID 101379482) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (6S,6aS)-6-hydroxy-6a-methyl-1,4,5,6-tetrahydropentalen-2-one.

Molecular Properties

Compound Name(6S,6aS)-6-hydroxy-6a-methyl-1,4,5,6-tetrahydropentalen-2-one
PubChem CID101379482
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(6S,6aS)-6-hydroxy-6a-methyl-1,4,5,6-tetrahydropentalen-2-one
SMILESC[C@]12CC(=O)C=C1CC[C@@H]2O
InChIInChI=1S/C9H12O2/c1-9-5-7(10)4-6(9)2-3-8(9)11/h4,8,11H,2-3,5H2,1H3/t8-,9-/m0/s1
InChIKeyDUMSFMDHPYDCRU-IUCAKERBSA-N
XLogP1.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S,6aS)-6-hydroxy-6a-methyl-1,4,5,6-tetrahydropentalen-2-one?
The IUPAC name of (6S,6aS)-6-hydroxy-6a-methyl-1,4,5,6-tetrahydropentalen-2-one (CID 101379482) is (6S,6aS)-6-hydroxy-6a-methyl-1,4,5,6-tetrahydropentalen-2-one.
What is the SMILES notation for (6S,6aS)-6-hydroxy-6a-methyl-1,4,5,6-tetrahydropentalen-2-one?
The canonical SMILES for (6S,6aS)-6-hydroxy-6a-methyl-1,4,5,6-tetrahydropentalen-2-one is C[C@]12CC(=O)C=C1CC[C@@H]2O.
What is the InChIKey of (6S,6aS)-6-hydroxy-6a-methyl-1,4,5,6-tetrahydropentalen-2-one?
The InChIKey is DUMSFMDHPYDCRU-IUCAKERBSA-N. The full InChI is InChI=1S/C9H12O2/c1-9-5-7(10)4-6(9)2-3-8(9)11/h4,8,11H,2-3,5H2,1H3/t8-,9-/m0/s1.
What are the key properties of (6S,6aS)-6-hydroxy-6a-methyl-1,4,5,6-tetrahydropentalen-2-one?
(6S,6aS)-6-hydroxy-6a-methyl-1,4,5,6-tetrahydropentalen-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aS)-6-hydroxy-6a-methyl-1,4,5,6-tetrahydropentalen-2-one is sourced from PubChem (CID 101379482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).