[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 2-methyl-4-phenoxybenzoate

C21H24O8 — CID 138733206

IUPAC[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 2-methyl-4-phenoxybenzoate
SMILESCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(=O)c2ccc(Oc3ccccc3)cc2C)O[C@H]1O
InChIInChI=1S/C21H24O8/c1-12-10-14(28-13-6-4-3-5-7-13)8-9-15(12)20(24)27-11-16-17(22)18(23)19(26-2)21(25)29-16/h3-10,16-19,21-23,25H,11H2,1-2H3/t16-,17-,18+,19-,21-/m1/s1
InChIKeyVUZNSEZSWYAVSF-GQUPQBGVSA-N
MW404.42 g/mol
LogP1.40
Rot. Bonds6

About [(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 2-methyl-4-phenoxybenzoate

[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 2-methyl-4-phenoxybenzoate (PubChem CID 138733206) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 2-methyl-4-phenoxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 2-methyl-4-phenoxybenzoate
PubChem CID138733206
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 2-methyl-4-phenoxybenzoate
SMILESCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(=O)c2ccc(Oc3ccccc3)cc2C)O[C@H]1O
InChIInChI=1S/C21H24O8/c1-12-10-14(28-13-6-4-3-5-7-13)8-9-15(12)20(24)27-11-16-17(22)18(23)19(26-2)21(25)29-16/h3-10,16-19,21-23,25H,11H2,1-2H3/t16-,17-,18+,19-,21-/m1/s1
InChIKeyVUZNSEZSWYAVSF-GQUPQBGVSA-N
XLogP1.40
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 2-methyl-4-phenoxybenzoate with MolForge

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Related Compounds

[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-phenoxybenzoate
CID 163900364
[(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate
CID 130233330
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylbenzoyl)oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbenzoate
CID 53319656
2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid
CID 3084041
2-methoxy-1-(2-methyl-4-phenoxyphenyl)ethanone
CID 82051086
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate
CID 11055674
[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
CID 70844005
4-(2-methyl-4-phenoxyphenyl)-4-oxobutanoic acid
CID 82051081
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate
CID 56619465
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-ethyl-3-methylbenzoate
CID 130399974
[4-benzoyloxy-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171124322
3-methoxy-6-(methoxymethyl)oxane-2,4,5-triol
CID 6421426

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 2-methyl-4-phenoxybenzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 2-methyl-4-phenoxybenzoate (CID 138733206) is [(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 2-methyl-4-phenoxybenzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 2-methyl-4-phenoxybenzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 2-methyl-4-phenoxybenzoate is CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(=O)c2ccc(Oc3ccccc3)cc2C)O[C@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 2-methyl-4-phenoxybenzoate?
The InChIKey is VUZNSEZSWYAVSF-GQUPQBGVSA-N. The full InChI is InChI=1S/C21H24O8/c1-12-10-14(28-13-6-4-3-5-7-13)8-9-15(12)20(24)27-11-16-17(22)18(23)19(26-2)21(25)29-16/h3-10,16-19,21-23,25H,11H2,1-2H3/t16-,17-,18+,19-,21-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 2-methyl-4-phenoxybenzoate?
[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 2-methyl-4-phenoxybenzoate has a molecular weight of 404.42 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 2-methyl-4-phenoxybenzoate is sourced from PubChem (CID 138733206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).