(3aS,4Z,6aS)-4-(hydroxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one

C8H10O3 — CID 10582982

IUPAC(3aS,4Z,6aS)-4-(hydroxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
SMILESO=C1C[C@@H]2COC[C@@H]2/C1=C/O
InChIInChI=1S/C8H10O3/c9-2-6-7-4-11-3-5(7)1-8(6)10/h2,5,7,9H,1,3-4H2/b6-2-/t5-,7+/m1/s1
InChIKeyXIALBDKBWGEYLJ-HWYQHKDISA-N
MW154.17 g/mol
LogP0.66
Rot. Bonds

About (3aS,4Z,6aS)-4-(hydroxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one

(3aS,4Z,6aS)-4-(hydroxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one (PubChem CID 10582982) has the molecular formula C8H10O3 and a molecular weight of 154.17 g/mol. Its IUPAC name is (3aS,4Z,6aS)-4-(hydroxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(3aS,4Z,6aS)-4-(hydroxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
PubChem CID10582982
Molecular FormulaC8H10O3
Molecular Weight154.17 g/mol
Exact Mass154.06
IUPAC Name(3aS,4Z,6aS)-4-(hydroxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
SMILESO=C1C[C@@H]2COC[C@@H]2/C1=C/O
InChIInChI=1S/C8H10O3/c9-2-6-7-4-11-3-5(7)1-8(6)10/h2,5,7,9H,1,3-4H2/b6-2-/t5-,7+/m1/s1
InChIKeyXIALBDKBWGEYLJ-HWYQHKDISA-N
XLogP0.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aS,4Z,6aS)-4-(hydroxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one with MolForge

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Related Compounds

(3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10607503
(3aS,4E,6aS)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10702249
(3S,3aR,6E,6aR)-6-(methoxymethylidene)-3-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10726106
(4E)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 101111051
(4Z)-4-(hydroxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 101111052
(3aR,4E,6S,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 177599659

Frequently Asked Questions

What is the IUPAC name of (3aS,4Z,6aS)-4-(hydroxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
The IUPAC name of (3aS,4Z,6aS)-4-(hydroxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one (CID 10582982) is (3aS,4Z,6aS)-4-(hydroxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one.
What is the SMILES notation for (3aS,4Z,6aS)-4-(hydroxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
The canonical SMILES for (3aS,4Z,6aS)-4-(hydroxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one is O=C1C[C@@H]2COC[C@@H]2/C1=C/O.
What is the InChIKey of (3aS,4Z,6aS)-4-(hydroxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
The InChIKey is XIALBDKBWGEYLJ-HWYQHKDISA-N. The full InChI is InChI=1S/C8H10O3/c9-2-6-7-4-11-3-5(7)1-8(6)10/h2,5,7,9H,1,3-4H2/b6-2-/t5-,7+/m1/s1.
What are the key properties of (3aS,4Z,6aS)-4-(hydroxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
(3aS,4Z,6aS)-4-(hydroxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one has a molecular weight of 154.17 g/mol, XLogP of 0.66, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4Z,6aS)-4-(hydroxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one is sourced from PubChem (CID 10582982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).