(3aS,6S,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

C8H12O2 — CID 102509585

IUPAC(3aS,6S,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESO=C1CC[C@@H]2CC[C@H](O)[C@H]12
InChIInChI=1S/C8H12O2/c9-6-3-1-5-2-4-7(10)8(5)6/h5-6,8-9H,1-4H2/t5-,6-,8+/m0/s1
InChIKeyHSMWANRQBQYTTN-VMHSAVOQSA-N
MW140.18 g/mol
LogP0.74
Rot. Bonds

About (3aS,6S,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

(3aS,6S,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (PubChem CID 102509585) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (3aS,6S,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(3aS,6S,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
PubChem CID102509585
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(3aS,6S,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESO=C1CC[C@@H]2CC[C@H](O)[C@H]12
InChIInChI=1S/C8H12O2/c9-6-3-1-5-2-4-7(10)8(5)6/h5-6,8-9H,1-4H2/t5-,6-,8+/m0/s1
InChIKeyHSMWANRQBQYTTN-VMHSAVOQSA-N
XLogP0.74
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 ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The IUPAC name of (3aS,6S,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (CID 102509585) is (3aS,6S,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.
What is the SMILES notation for (3aS,6S,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The canonical SMILES for (3aS,6S,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is O=C1CC[C@@H]2CC[C@H](O)[C@H]12.
What is the InChIKey of (3aS,6S,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The InChIKey is HSMWANRQBQYTTN-VMHSAVOQSA-N. The full InChI is InChI=1S/C8H12O2/c9-6-3-1-5-2-4-7(10)8(5)6/h5-6,8-9H,1-4H2/t5-,6-,8+/m0/s1.
What are the key properties of (3aS,6S,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
(3aS,6S,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one has a molecular weight of 140.18 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is sourced from PubChem (CID 102509585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).