(4S,5S)-5-(2-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one

C13H14O3 — CID 101402509

IUPAC(4S,5S)-5-(2-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@H](c2ccccc2OC)[C@H]1C
InChIInChI=1S/C13H14O3/c1-8-9(2)13(14)16-12(8)10-6-4-5-7-11(10)15-3/h4-8,12H,2H2,1,3H3/t8-,12-/m0/s1
InChIKeyYXZYJBPYWNRFDG-UFBFGSQYSA-N
MW218.25 g/mol
LogP2.49
Rot. Bonds2

About (4S,5S)-5-(2-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one

(4S,5S)-5-(2-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one (PubChem CID 101402509) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (4S,5S)-5-(2-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(2-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one
PubChem CID101402509
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(4S,5S)-5-(2-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@H](c2ccccc2OC)[C@H]1C
InChIInChI=1S/C13H14O3/c1-8-9(2)13(14)16-12(8)10-6-4-5-7-11(10)15-3/h4-8,12H,2H2,1,3H3/t8-,12-/m0/s1
InChIKeyYXZYJBPYWNRFDG-UFBFGSQYSA-N
XLogP2.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.49
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

(4S,5S)-4-(2-bromophenyl)-5-(2-methoxyphenyl)-3-methylideneoxolan-2-one
CID 166786163
(4S,5S)-5-(4-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one
CID 101402507
2-(2-methoxyphenyl)-4-methyl-1,3-oxathiolan-5-one
CID 139899567
(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid
CID 725397
ethene;(5R)-5-(2-methoxyphenyl)oxolan-2-one
CID 163229025
(5S)-5-(2-methoxyphenyl)oxolan-2-one
CID 10750262
(5S)-5-(2-methoxyphenyl)-3,3-dimethyloxolan-2-one
CID 155935569
(2R,3R)-2-(2-methoxyphenyl)-3-(4-methoxyphenyl)oxirane
CID 11817711
1-methoxy-2-(2-methylcyclopropyl)benzene
CID 12651013
(2R)-2-(2-methoxyphenyl)oxirane
CID 27776035
8-methoxy-3-(2-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 175310251
ethane;3-(2-methoxyphenyl)-3H-1-benzofuran-2-one
CID 91371592

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(2-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one?
The IUPAC name of (4S,5S)-5-(2-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one (CID 101402509) is (4S,5S)-5-(2-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one.
What is the SMILES notation for (4S,5S)-5-(2-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one?
The canonical SMILES for (4S,5S)-5-(2-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one is C=C1C(=O)O[C@H](c2ccccc2OC)[C@H]1C.
What is the InChIKey of (4S,5S)-5-(2-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one?
The InChIKey is YXZYJBPYWNRFDG-UFBFGSQYSA-N. The full InChI is InChI=1S/C13H14O3/c1-8-9(2)13(14)16-12(8)10-6-4-5-7-11(10)15-3/h4-8,12H,2H2,1,3H3/t8-,12-/m0/s1.
What are the key properties of (4S,5S)-5-(2-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one?
(4S,5S)-5-(2-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one has a molecular weight of 218.25 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(2-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 101402509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).