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

C8H12O2 — CID 10701902

IUPAC(3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESO=C1CC[C@@H]2C[C@@H](O)C[C@H]12
InChIInChI=1S/C8H12O2/c9-6-3-5-1-2-8(10)7(5)4-6/h5-7,9H,1-4H2/t5-,6-,7+/m1/s1
InChIKeyHCOKMVRREQLDTC-QYNIQEEDSA-N
MW140.18 g/mol
LogP0.74
Rot. Bonds

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

(3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (PubChem CID 10701902) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
PubChem CID10701902
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESO=C1CC[C@@H]2C[C@@H](O)C[C@H]12
InChIInChI=1S/C8H12O2/c9-6-3-5-1-2-8(10)7(5)4-6/h5-7,9H,1-4H2/t5-,6-,7+/m1/s1
InChIKeyHCOKMVRREQLDTC-QYNIQEEDSA-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 (3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The IUPAC name of (3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (CID 10701902) is (3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.
What is the SMILES notation for (3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The canonical SMILES for (3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is O=C1CC[C@@H]2C[C@@H](O)C[C@H]12.
What is the InChIKey of (3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The InChIKey is HCOKMVRREQLDTC-QYNIQEEDSA-N. The full InChI is InChI=1S/C8H12O2/c9-6-3-5-1-2-8(10)7(5)4-6/h5-7,9H,1-4H2/t5-,6-,7+/m1/s1.
What are the key properties of (3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
(3aR,5R,6aS)-5-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 (3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is sourced from PubChem (CID 10701902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).