(1S,4Z,4aS,7aS)-1-hydroxy-4-(hydroxymethylidene)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one

C10H12O4 — CID 10488107

IUPAC(1S,4Z,4aS,7aS)-1-hydroxy-4-(hydroxymethylidene)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one
SMILESCC1=CC[C@@H]2/C(=C/O)C(=O)O[C@H](O)[C@H]12
InChIInChI=1S/C10H12O4/c1-5-2-3-6-7(4-11)9(12)14-10(13)8(5)6/h2,4,6,8,10-11,13H,3H2,1H3/b7-4-/t6-,8-,10+/m1/s1
InChIKeyZCYFTOPOEYDXAI-RSPCLVICSA-N
MW196.20 g/mol
LogP0.89
Rot. Bonds

About (1S,4Z,4aS,7aS)-1-hydroxy-4-(hydroxymethylidene)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one

(1S,4Z,4aS,7aS)-1-hydroxy-4-(hydroxymethylidene)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one (PubChem CID 10488107) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (1S,4Z,4aS,7aS)-1-hydroxy-4-(hydroxymethylidene)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(1S,4Z,4aS,7aS)-1-hydroxy-4-(hydroxymethylidene)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one
PubChem CID10488107
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(1S,4Z,4aS,7aS)-1-hydroxy-4-(hydroxymethylidene)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one
SMILESCC1=CC[C@@H]2/C(=C/O)C(=O)O[C@H](O)[C@H]12
InChIInChI=1S/C10H12O4/c1-5-2-3-6-7(4-11)9(12)14-10(13)8(5)6/h2,4,6,8,10-11,13H,3H2,1H3/b7-4-/t6-,8-,10+/m1/s1
InChIKeyZCYFTOPOEYDXAI-RSPCLVICSA-N
XLogP0.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,4Z,4aS,7aS)-1-hydroxy-4-(hydroxymethylidene)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4Z,4aS,7aS)-1-hydroxy-4-(hydroxymethylidene)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one?
The IUPAC name of (1S,4Z,4aS,7aS)-1-hydroxy-4-(hydroxymethylidene)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one (CID 10488107) is (1S,4Z,4aS,7aS)-1-hydroxy-4-(hydroxymethylidene)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one.
What is the SMILES notation for (1S,4Z,4aS,7aS)-1-hydroxy-4-(hydroxymethylidene)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one?
The canonical SMILES for (1S,4Z,4aS,7aS)-1-hydroxy-4-(hydroxymethylidene)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one is CC1=CC[C@@H]2/C(=C/O)C(=O)O[C@H](O)[C@H]12.
What is the InChIKey of (1S,4Z,4aS,7aS)-1-hydroxy-4-(hydroxymethylidene)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one?
The InChIKey is ZCYFTOPOEYDXAI-RSPCLVICSA-N. The full InChI is InChI=1S/C10H12O4/c1-5-2-3-6-7(4-11)9(12)14-10(13)8(5)6/h2,4,6,8,10-11,13H,3H2,1H3/b7-4-/t6-,8-,10+/m1/s1.
What are the key properties of (1S,4Z,4aS,7aS)-1-hydroxy-4-(hydroxymethylidene)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one?
(1S,4Z,4aS,7aS)-1-hydroxy-4-(hydroxymethylidene)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one has a molecular weight of 196.20 g/mol, XLogP of 0.89, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4Z,4aS,7aS)-1-hydroxy-4-(hydroxymethylidene)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one is sourced from PubChem (CID 10488107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).