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

C8H10O3 — CID 90675117

IUPAC(3aS,4R,6aR)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2CC[C@@H](O)[C@H]12
InChIInChI=1S/C8H10O3/c1-4-7-5(9)2-3-6(7)11-8(4)10/h5-7,9H,1-3H2/t5-,6-,7+/m1/s1
InChIKeyXXXMVXYPKJFLTG-QYNIQEEDSA-N
MW154.16 g/mol
LogP0.24
Rot. Bonds

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

(3aS,4R,6aR)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one (PubChem CID 90675117) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (3aS,4R,6aR)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4R,6aR)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
PubChem CID90675117
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(3aS,4R,6aR)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2CC[C@@H](O)[C@H]12
InChIInChI=1S/C8H10O3/c1-4-7-5(9)2-3-6(7)11-8(4)10/h5-7,9H,1-3H2/t5-,6-,7+/m1/s1
InChIKeyXXXMVXYPKJFLTG-QYNIQEEDSA-N
XLogP0.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4R,6aR)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one (CID 90675117) is (3aS,4R,6aR)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4R,6aR)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4R,6aR)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one is C=C1C(=O)O[C@@H]2CC[C@@H](O)[C@H]12.
What is the InChIKey of (3aS,4R,6aR)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
The InChIKey is XXXMVXYPKJFLTG-QYNIQEEDSA-N. The full InChI is InChI=1S/C8H10O3/c1-4-7-5(9)2-3-6(7)11-8(4)10/h5-7,9H,1-3H2/t5-,6-,7+/m1/s1.
What are the key properties of (3aS,4R,6aR)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
(3aS,4R,6aR)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one has a molecular weight of 154.16 g/mol, XLogP of 0.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one is sourced from PubChem (CID 90675117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).