(3S,4R,5R)-5-ethoxy-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-one

C14H18O6 — CID 10731581

IUPAC(3S,4R,5R)-5-ethoxy-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-one
SMILESCCO[C@]1(COCc2ccccc2)OC(=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H18O6/c1-2-19-14(12(16)11(15)13(17)20-14)9-18-8-10-6-4-3-5-7-10/h3-7,11-12,15-16H,2,8-9H2,1H3/t11-,12+,14+/m0/s1
InChIKeySSSSXCBFVQTMSN-OUCADQQQSA-N
MW282.29 g/mol
LogP0.21
Rot. Bonds6

About (3S,4R,5R)-5-ethoxy-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-one

(3S,4R,5R)-5-ethoxy-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-one (PubChem CID 10731581) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is (3S,4R,5R)-5-ethoxy-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-5-ethoxy-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-one
PubChem CID10731581
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name(3S,4R,5R)-5-ethoxy-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-one
SMILESCCO[C@]1(COCc2ccccc2)OC(=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H18O6/c1-2-19-14(12(16)11(15)13(17)20-14)9-18-8-10-6-4-3-5-7-10/h3-7,11-12,15-16H,2,8-9H2,1H3/t11-,12+,14+/m0/s1
InChIKeySSSSXCBFVQTMSN-OUCADQQQSA-N
XLogP0.21
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3aR,4R,6S,6aS)-4-ethoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl] acetate
CID 10893889
[(2R,4R,5S)-5-ethoxy-4-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 102317805
5-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 172801831
(213C)ethoxymethylbenzene
CID 87947851
3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 71242586
(3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one
CID 118068857
cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 11230049
(4S,5R)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 153175222
[(2S,3R,4S,5R,6R)-2-ethoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 15756018
1-[4-(ethoxymethyl)phenyl]-3-phenylpropan-2-one
CID 139394409
butane;phenol;phenylmethoxymethylbenzene
CID 174556357
(2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 11970175

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-ethoxy-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-one?
The IUPAC name of (3S,4R,5R)-5-ethoxy-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-one (CID 10731581) is (3S,4R,5R)-5-ethoxy-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-5-ethoxy-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-one?
The canonical SMILES for (3S,4R,5R)-5-ethoxy-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-one is CCO[C@]1(COCc2ccccc2)OC(=O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3S,4R,5R)-5-ethoxy-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-one?
The InChIKey is SSSSXCBFVQTMSN-OUCADQQQSA-N. The full InChI is InChI=1S/C14H18O6/c1-2-19-14(12(16)11(15)13(17)20-14)9-18-8-10-6-4-3-5-7-10/h3-7,11-12,15-16H,2,8-9H2,1H3/t11-,12+,14+/m0/s1.
What are the key properties of (3S,4R,5R)-5-ethoxy-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-one?
(3S,4R,5R)-5-ethoxy-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-one has a molecular weight of 282.29 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-ethoxy-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-one is sourced from PubChem (CID 10731581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).