(3aR,5R,6aR)-5-hydroxy-6-(2-hydroxyethylidene)-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-3-one

C9H12O4 — CID 163089143

IUPAC(3aR,5R,6aR)-5-hydroxy-6-(2-hydroxyethylidene)-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
SMILESO=C1OC[C@H]2C(=CCO)[C@H](O)C[C@@H]12
InChIInChI=1S/C9H12O4/c10-2-1-5-7-4-13-9(12)6(7)3-8(5)11/h1,6-8,10-11H,2-4H2/t6-,7+,8-/m1/s1
InChIKeyWJJBBOSKMWTZLS-GJMOJQLCSA-N
MW184.19 g/mol
LogP-0.54
Rot. Bonds1

About (3aR,5R,6aR)-5-hydroxy-6-(2-hydroxyethylidene)-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-3-one

(3aR,5R,6aR)-5-hydroxy-6-(2-hydroxyethylidene)-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-3-one (PubChem CID 163089143) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (3aR,5R,6aR)-5-hydroxy-6-(2-hydroxyethylidene)-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(3aR,5R,6aR)-5-hydroxy-6-(2-hydroxyethylidene)-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
PubChem CID163089143
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(3aR,5R,6aR)-5-hydroxy-6-(2-hydroxyethylidene)-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
SMILESO=C1OC[C@H]2C(=CCO)[C@H](O)C[C@@H]12
InChIInChI=1S/C9H12O4/c10-2-1-5-7-4-13-9(12)6(7)3-8(5)11/h1,6-8,10-11H,2-4H2/t6-,7+,8-/m1/s1
InChIKeyWJJBBOSKMWTZLS-GJMOJQLCSA-N
XLogP-0.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,5R,6aR)-5-hydroxy-6-(2-hydroxyethylidene)-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-3-one with MolForge

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Related Compounds

Pedicularislactone
CID 10888602
(Z)-5-[(1S,3aS,6R,6aS)-6-hydroxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]pent-4-enoic acid
CID 11172501
4,5-Bis(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 85303656
Bacillariolide II
CID 10958067
Bacillariolide III
CID 12137321
(3S,3aS,5S,6E,9R,10E,11aS)-5,9-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162899641
(3S,3aS,5S,6E,8R,10E,11aS)-5,8-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162945493
(3R,3aS,5S,6E,8R,10E,11aS)-5,8-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162945494
(3S,3aS,5R,8R,9aR,9bR)-5,8-dihydroxy-3,6-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 163093263
(3aR,4R,5R,6aS)-Hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-cyclopenta[b]furan-2-one
CID 12895812
(3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 18600706
(3aS,4S,5S,6aR)-4-[(3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 54308328

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aR)-5-hydroxy-6-(2-hydroxyethylidene)-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The IUPAC name of (3aR,5R,6aR)-5-hydroxy-6-(2-hydroxyethylidene)-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-3-one (CID 163089143) is (3aR,5R,6aR)-5-hydroxy-6-(2-hydroxyethylidene)-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-3-one.
What is the SMILES notation for (3aR,5R,6aR)-5-hydroxy-6-(2-hydroxyethylidene)-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The canonical SMILES for (3aR,5R,6aR)-5-hydroxy-6-(2-hydroxyethylidene)-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-3-one is O=C1OC[C@H]2C(=CCO)[C@H](O)C[C@@H]12.
What is the InChIKey of (3aR,5R,6aR)-5-hydroxy-6-(2-hydroxyethylidene)-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The InChIKey is WJJBBOSKMWTZLS-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H12O4/c10-2-1-5-7-4-13-9(12)6(7)3-8(5)11/h1,6-8,10-11H,2-4H2/t6-,7+,8-/m1/s1.
What are the key properties of (3aR,5R,6aR)-5-hydroxy-6-(2-hydroxyethylidene)-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
(3aR,5R,6aR)-5-hydroxy-6-(2-hydroxyethylidene)-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-3-one has a molecular weight of 184.19 g/mol, XLogP of -0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6aR)-5-hydroxy-6-(2-hydroxyethylidene)-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-3-one is sourced from PubChem (CID 163089143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).