(3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one

C12H14O3 — CID 12063777

IUPAC(3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one
SMILESCOc1ccc([C@H]2C(=O)OC[C@H]2C)cc1
InChIInChI=1S/C12H14O3/c1-8-7-15-12(13)11(8)9-3-5-10(14-2)6-4-9/h3-6,8,11H,7H2,1-2H3/t8-,11+/m1/s1
InChIKeyCQURUNGLMUSSHM-KCJUWKMLSA-N
MW206.24 g/mol
LogP1.97
Rot. Bonds2

About (3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one

(3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one (PubChem CID 12063777) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one
PubChem CID12063777
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one
SMILESCOc1ccc([C@H]2C(=O)OC[C@H]2C)cc1
InChIInChI=1S/C12H14O3/c1-8-7-15-12(13)11(8)9-3-5-10(14-2)6-4-9/h3-6,8,11H,7H2,1-2H3/t8-,11+/m1/s1
InChIKeyCQURUNGLMUSSHM-KCJUWKMLSA-N
XLogP1.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-(4-methoxyphenyl)-2-oxooxolane-3-carboxylic acid
CID 124842580
(3S)-3-(4-methoxyphenyl)oxolan-2-one
CID 124514698
(3S,4S)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)oxolan-2-one
CID 177415450
(2S,4S,5S)-2-(4-methoxyphenyl)-4-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5-methyl-1,3-dioxane
CID 11825831
3-(4-methoxyphenyl)-4-[4-(quinolin-2-ylmethoxy)phenyl]oxolan-2-one
CID 70234379
3-(4-methoxyphenyl)-6-methyloxan-2-one
CID 70805918
(3R,4R)-3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methoxymethyl]oxan-2-one
CID 134918174
(1R,8R,9R)-8-(4-methoxyphenyl)-11-oxa-2,6-dithia-4-azatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10-dione
CID 132941903
(4R,6R)-2-(4-methoxyphenyl)-4,6-dimethyl-1,3-dioxane
CID 25233008
CID 59269508
CID 59269508
5-(4-methoxyphenyl)-1,5,7,7a-tetrahydro-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one
CID 117063247
(4S,5S)-5-(4-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one
CID 101402507

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one?
The IUPAC name of (3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one (CID 12063777) is (3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one.
What is the SMILES notation for (3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one?
The canonical SMILES for (3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one is COc1ccc([C@H]2C(=O)OC[C@H]2C)cc1.
What is the InChIKey of (3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one?
The InChIKey is CQURUNGLMUSSHM-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H14O3/c1-8-7-15-12(13)11(8)9-3-5-10(14-2)6-4-9/h3-6,8,11H,7H2,1-2H3/t8-,11+/m1/s1.
What are the key properties of (3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one?
(3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one has a molecular weight of 206.24 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one is sourced from PubChem (CID 12063777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).