(3aS,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one

C8H12O2 — CID 11073509

IUPAC(3aS,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one
SMILESO=C1CC[C@@H]2CCC[C@]12O
InChIInChI=1S/C8H12O2/c9-7-4-3-6-2-1-5-8(6,7)10/h6,10H,1-5H2/t6-,8+/m0/s1
InChIKeyRVGPJXJIMLVNDI-POYBYMJQSA-N
MW140.18 g/mol
LogP0.88
Rot. Bonds

About (3aS,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one

(3aS,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one (PubChem CID 11073509) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (3aS,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one.

Molecular Properties

Compound Name(3aS,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one
PubChem CID11073509
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(3aS,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one
SMILESO=C1CC[C@@H]2CCC[C@]12O
InChIInChI=1S/C8H12O2/c9-7-4-3-6-2-1-5-8(6,7)10/h6,10H,1-5H2/t6-,8+/m0/s1
InChIKeyRVGPJXJIMLVNDI-POYBYMJQSA-N
XLogP0.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one?
The IUPAC name of (3aS,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one (CID 11073509) is (3aS,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one.
What is the SMILES notation for (3aS,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one?
The canonical SMILES for (3aS,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one is O=C1CC[C@@H]2CCC[C@]12O.
What is the InChIKey of (3aS,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one?
The InChIKey is RVGPJXJIMLVNDI-POYBYMJQSA-N. The full InChI is InChI=1S/C8H12O2/c9-7-4-3-6-2-1-5-8(6,7)10/h6,10H,1-5H2/t6-,8+/m0/s1.
What are the key properties of (3aS,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one?
(3aS,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one has a molecular weight of 140.18 g/mol, XLogP of 0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one is sourced from PubChem (CID 11073509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).