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

C9H12O4 — CID 132553830

IUPAC(3aS,4R,6aR)-3a-hydroxy-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2CC[C@H](CO)[C@]12O
InChIInChI=1S/C9H12O4/c1-5-8(11)13-7-3-2-6(4-10)9(5,7)12/h6-7,10,12H,1-4H2/t6-,7-,9-/m1/s1
InChIKeyYJDXJNQGWOAVHN-ZXFLCMHBSA-N
MW184.19 g/mol
LogP-0.40
Rot. Bonds1

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

(3aS,4R,6aR)-3a-hydroxy-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 132553830) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (3aS,4R,6aR)-3a-hydroxy-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4R,6aR)-3a-hydroxy-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one
PubChem CID132553830
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(3aS,4R,6aR)-3a-hydroxy-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2CC[C@H](CO)[C@]12O
InChIInChI=1S/C9H12O4/c1-5-8(11)13-7-3-2-6(4-10)9(5,7)12/h6-7,10,12H,1-4H2/t6-,7-,9-/m1/s1
InChIKeyYJDXJNQGWOAVHN-ZXFLCMHBSA-N
XLogP-0.40
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 ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3a-hydroxy-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4R,6aR)-3a-hydroxy-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one (CID 132553830) is (3aS,4R,6aR)-3a-hydroxy-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4R,6aR)-3a-hydroxy-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4R,6aR)-3a-hydroxy-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one is C=C1C(=O)O[C@@H]2CC[C@H](CO)[C@]12O.
What is the InChIKey of (3aS,4R,6aR)-3a-hydroxy-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is YJDXJNQGWOAVHN-ZXFLCMHBSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-8(11)13-7-3-2-6(4-10)9(5,7)12/h6-7,10,12H,1-4H2/t6-,7-,9-/m1/s1.
What are the key properties of (3aS,4R,6aR)-3a-hydroxy-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one?
(3aS,4R,6aR)-3a-hydroxy-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 184.19 g/mol, XLogP of -0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-3a-hydroxy-4-(hydroxymethyl)-3-methylidene-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 132553830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).