(3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

C9H14O3 — CID 86294723

IUPAC(3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC[C@@H]1[C@@H]2CC(=O)O[C@@H]2C[C@]1(C)O
InChIInChI=1S/C9H14O3/c1-5-6-3-8(10)12-7(6)4-9(5,2)11/h5-7,11H,3-4H2,1-2H3/t5-,6+,7-,9+/m1/s1
InChIKeyDZQCSLAJKGYOAF-AYHNYZOXSA-N
MW170.21 g/mol
LogP0.71
Rot. Bonds

About (3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

(3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 86294723) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID86294723
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC[C@@H]1[C@@H]2CC(=O)O[C@@H]2C[C@]1(C)O
InChIInChI=1S/C9H14O3/c1-5-6-3-8(10)12-7(6)4-9(5,2)11/h5-7,11H,3-4H2,1-2H3/t5-,6+,7-,9+/m1/s1
InChIKeyDZQCSLAJKGYOAF-AYHNYZOXSA-N
XLogP0.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 86294723) is (3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is C[C@@H]1[C@@H]2CC(=O)O[C@@H]2C[C@]1(C)O.
What is the InChIKey of (3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is DZQCSLAJKGYOAF-AYHNYZOXSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-6-3-8(10)12-7(6)4-9(5,2)11/h5-7,11H,3-4H2,1-2H3/t5-,6+,7-,9+/m1/s1.
What are the key properties of (3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 170.21 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 86294723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).