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

C8H10O2 — CID 12586048

IUPAC(3aR,5S)-5-hydroxy-3,3a,4,5-tetrahydro-2H-pentalen-1-one
SMILESO=C1CC[C@@H]2C[C@H](O)C=C12
InChIInChI=1S/C8H10O2/c9-6-3-5-1-2-8(10)7(5)4-6/h4-6,9H,1-3H2/t5-,6+/m1/s1
InChIKeyNWTRJGGYFQCAMA-RITPCOANSA-N
MW138.17 g/mol
LogP0.66
Rot. Bonds

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

(3aR,5S)-5-hydroxy-3,3a,4,5-tetrahydro-2H-pentalen-1-one (PubChem CID 12586048) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is (3aR,5S)-5-hydroxy-3,3a,4,5-tetrahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(3aR,5S)-5-hydroxy-3,3a,4,5-tetrahydro-2H-pentalen-1-one
PubChem CID12586048
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name(3aR,5S)-5-hydroxy-3,3a,4,5-tetrahydro-2H-pentalen-1-one
SMILESO=C1CC[C@@H]2C[C@H](O)C=C12
InChIInChI=1S/C8H10O2/c9-6-3-5-1-2-8(10)7(5)4-6/h4-6,9H,1-3H2/t5-,6+/m1/s1
InChIKeyNWTRJGGYFQCAMA-RITPCOANSA-N
XLogP0.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S)-5-hydroxy-3,3a,4,5-tetrahydro-2H-pentalen-1-one?
The IUPAC name of (3aR,5S)-5-hydroxy-3,3a,4,5-tetrahydro-2H-pentalen-1-one (CID 12586048) is (3aR,5S)-5-hydroxy-3,3a,4,5-tetrahydro-2H-pentalen-1-one.
What is the SMILES notation for (3aR,5S)-5-hydroxy-3,3a,4,5-tetrahydro-2H-pentalen-1-one?
The canonical SMILES for (3aR,5S)-5-hydroxy-3,3a,4,5-tetrahydro-2H-pentalen-1-one is O=C1CC[C@@H]2C[C@H](O)C=C12.
What is the InChIKey of (3aR,5S)-5-hydroxy-3,3a,4,5-tetrahydro-2H-pentalen-1-one?
The InChIKey is NWTRJGGYFQCAMA-RITPCOANSA-N. The full InChI is InChI=1S/C8H10O2/c9-6-3-5-1-2-8(10)7(5)4-6/h4-6,9H,1-3H2/t5-,6+/m1/s1.
What are the key properties of (3aR,5S)-5-hydroxy-3,3a,4,5-tetrahydro-2H-pentalen-1-one?
(3aR,5S)-5-hydroxy-3,3a,4,5-tetrahydro-2H-pentalen-1-one has a molecular weight of 138.17 g/mol, XLogP of 0.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S)-5-hydroxy-3,3a,4,5-tetrahydro-2H-pentalen-1-one is sourced from PubChem (CID 12586048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).