(4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one

C14H16O3 — CID 11390632

IUPAC(4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one
SMILESC=C1C(=O)O[C@@H](COCc2ccccc2)[C@H]1C
InChIInChI=1S/C14H16O3/c1-10-11(2)14(15)17-13(10)9-16-8-12-6-4-3-5-7-12/h3-7,10,13H,2,8-9H2,1H3/t10-,13-/m0/s1
InChIKeyINRQUSXLUAHJRX-GWCFXTLKSA-N
MW232.28 g/mol
LogP2.32
Rot. Bonds4

About (4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one

(4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one (PubChem CID 11390632) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one
PubChem CID11390632
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one
SMILESC=C1C(=O)O[C@@H](COCc2ccccc2)[C@H]1C
InChIInChI=1S/C14H16O3/c1-10-11(2)14(15)17-13(10)9-16-8-12-6-4-3-5-7-12/h3-7,10,13H,2,8-9H2,1H3/t10-,13-/m0/s1
InChIKeyINRQUSXLUAHJRX-GWCFXTLKSA-N
XLogP2.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one
CID 134988868
(3R,4S,5S)-3,4-dimethyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 166718283
3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 72570381
(6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 59819056
(3R)-2-ethyl-3-(phenylmethoxymethyl)oxirane
CID 165104713
3-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3-dihydropyran-6-one
CID 142842432
(3R,4S,5S)-3-benzyl-5-(phenylmethoxymethyl)-4-trimethylsilyloxolan-2-one
CID 12020935
(3S,5S)-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10680435
(1R,3aS,4S,7aR)-4-methyl-1-(phenylmethoxymethyl)-1,3,3a,4,7,7a-hexahydrofuro[3,4-c]pyran-6-one
CID 11807964
trimethyl-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]silane
CID 11736511
2-methoxy-3-methylidene-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 154734225
(2R,3R)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3-dihydropyran-6-one
CID 154508733

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one?
The IUPAC name of (4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one (CID 11390632) is (4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one.
What is the SMILES notation for (4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one?
The canonical SMILES for (4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one is C=C1C(=O)O[C@@H](COCc2ccccc2)[C@H]1C.
What is the InChIKey of (4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one?
The InChIKey is INRQUSXLUAHJRX-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H16O3/c1-10-11(2)14(15)17-13(10)9-16-8-12-6-4-3-5-7-12/h3-7,10,13H,2,8-9H2,1H3/t10-,13-/m0/s1.
What are the key properties of (4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one?
(4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one has a molecular weight of 232.28 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one is sourced from PubChem (CID 11390632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).