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

C10H14O3 — CID 11105986

IUPAC(3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2C[C@H](C)[C@@H](CO)[C@@H]12
InChIInChI=1S/C10H14O3/c1-5-3-8-9(7(5)4-11)6(2)10(12)13-8/h5,7-9,11H,2-4H2,1H3/t5-,7+,8-,9+/m0/s1
InChIKeyQKOZXKRVOCCFCG-DHJWIAQBSA-N
MW182.22 g/mol
LogP0.73
Rot. Bonds1

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

(3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one (PubChem CID 11105986) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
PubChem CID11105986
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2C[C@H](C)[C@@H](CO)[C@@H]12
InChIInChI=1S/C10H14O3/c1-5-3-8-9(7(5)4-11)6(2)10(12)13-8/h5,7-9,11H,2-4H2,1H3/t5-,7+,8-,9+/m0/s1
InChIKeyQKOZXKRVOCCFCG-DHJWIAQBSA-N
XLogP0.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.73
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,5S,6aS)-4-(hydroxymethyl)-5-methyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one (CID 11105986) is (3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one is C=C1C(=O)O[C@H]2C[C@H](C)[C@@H](CO)[C@@H]12.
What is the InChIKey of (3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
The InChIKey is QKOZXKRVOCCFCG-DHJWIAQBSA-N. The full InChI is InChI=1S/C10H14O3/c1-5-3-8-9(7(5)4-11)6(2)10(12)13-8/h5,7-9,11H,2-4H2,1H3/t5-,7+,8-,9+/m0/s1.
What are the key properties of (3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
(3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one has a molecular weight of 182.22 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one is sourced from PubChem (CID 11105986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).