(3Z,4S)-3-(hydroxymethylidene)-4-phenyloxolan-2-one

C11H10O3 — CID 6339971

IUPAC(3Z,4S)-3-(hydroxymethylidene)-4-phenyloxolan-2-one
SMILESO=C1OC[C@@H](c2ccccc2)/C1=C/O
InChIInChI=1S/C11H10O3/c12-6-9-10(7-14-11(9)13)8-4-2-1-3-5-8/h1-6,10,12H,7H2/b9-6-/t10-/m0/s1
InChIKeyOESUMQMCVLDSHF-MBACFSSFSA-N
MW190.20 g/mol
LogP1.77
Rot. Bonds1

About (3Z,4S)-3-(hydroxymethylidene)-4-phenyloxolan-2-one

(3Z,4S)-3-(hydroxymethylidene)-4-phenyloxolan-2-one (PubChem CID 6339971) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is (3Z,4S)-3-(hydroxymethylidene)-4-phenyloxolan-2-one.

Molecular Properties

Compound Name(3Z,4S)-3-(hydroxymethylidene)-4-phenyloxolan-2-one
PubChem CID6339971
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name(3Z,4S)-3-(hydroxymethylidene)-4-phenyloxolan-2-one
SMILESO=C1OC[C@@H](c2ccccc2)/C1=C/O
InChIInChI=1S/C11H10O3/c12-6-9-10(7-14-11(9)13)8-4-2-1-3-5-8/h1-6,10,12H,7H2/b9-6-/t10-/m0/s1
InChIKeyOESUMQMCVLDSHF-MBACFSSFSA-N
XLogP1.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.77
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'}

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Related Compounds

(4S)-4-phenyloxolane-2,3-dione
CID 129383036
4-methyl-2-[(2-oxo-4-phenyloxolan-3-ylidene)methoxy]-2H-furan-5-one
CID 71966699
(3E)-3-(1-aminopropylidene)-4-phenyloxolan-2-one
CID 102266197
(3S)-3-phenyl-2,3-dihydrochromen-4-one
CID 6928388
7-hydroxy-3-phenyl-2,3-dihydrochromen-4-one
CID 586088
(3E)-3-[amino-(3-methylphenyl)methylidene]-4-phenyloxolan-2-one
CID 102266194
(3R)-3-phenyloxan-4-one
CID 95165340
3-phenyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 86151541
4-phenyl-1,3-dioxolan-2-one
CID 160714565
3-amino-7-phenyl-1,5-dioxonane-6,9-dione
CID 18681838
2-(2-oxopropyl)-4-phenyloxolan-3-one
CID 102037665
8-hydroxy-4-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one
CID 163076287

Frequently Asked Questions

What is the IUPAC name of (3Z,4S)-3-(hydroxymethylidene)-4-phenyloxolan-2-one?
The IUPAC name of (3Z,4S)-3-(hydroxymethylidene)-4-phenyloxolan-2-one (CID 6339971) is (3Z,4S)-3-(hydroxymethylidene)-4-phenyloxolan-2-one.
What is the SMILES notation for (3Z,4S)-3-(hydroxymethylidene)-4-phenyloxolan-2-one?
The canonical SMILES for (3Z,4S)-3-(hydroxymethylidene)-4-phenyloxolan-2-one is O=C1OC[C@@H](c2ccccc2)/C1=C/O.
What is the InChIKey of (3Z,4S)-3-(hydroxymethylidene)-4-phenyloxolan-2-one?
The InChIKey is OESUMQMCVLDSHF-MBACFSSFSA-N. The full InChI is InChI=1S/C11H10O3/c12-6-9-10(7-14-11(9)13)8-4-2-1-3-5-8/h1-6,10,12H,7H2/b9-6-/t10-/m0/s1.
What are the key properties of (3Z,4S)-3-(hydroxymethylidene)-4-phenyloxolan-2-one?
(3Z,4S)-3-(hydroxymethylidene)-4-phenyloxolan-2-one has a molecular weight of 190.20 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4S)-3-(hydroxymethylidene)-4-phenyloxolan-2-one is sourced from PubChem (CID 6339971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).