(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid

C16H20O8 — CID 10042847

IUPAC(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid
SMILESCO[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C16H20O8/c1-9(17)23-14-12(22-8-10-6-4-3-5-7-10)11(18)13(15(19)20)24-16(14)21-2/h3-7,11-14,16,18H,8H2,1-2H3,(H,19,20)/t11-,12-,13+,14+,16+/m0/s1
InChIKeyFCSHUSYEDSKERO-ZHMBSYLPSA-N
MW340.33 g/mol
LogP0.32
Rot. Bonds6

About (2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid

(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid (PubChem CID 10042847) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid
PubChem CID10042847
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid
SMILESCO[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C16H20O8/c1-9(17)23-14-12(22-8-10-6-4-3-5-7-10)11(18)13(15(19)20)24-16(14)21-2/h3-7,11-14,16,18H,8H2,1-2H3,(H,19,20)/t11-,12-,13+,14+,16+/m0/s1
InChIKeyFCSHUSYEDSKERO-ZHMBSYLPSA-N
XLogP0.32
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[(2S,4S,5R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate
CID 146027580
(2R,3S,4S,5R)-3,6-dihydroxy-5-methoxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 68806241
[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 91335694
methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 140665819
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
[(2S,3R,4S,6R)-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 101175724
[(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate
CID 21307890

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid (CID 10042847) is (2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid is CO[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of (2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid?
The InChIKey is FCSHUSYEDSKERO-ZHMBSYLPSA-N. The full InChI is InChI=1S/C16H20O8/c1-9(17)23-14-12(22-8-10-6-4-3-5-7-10)11(18)13(15(19)20)24-16(14)21-2/h3-7,11-14,16,18H,8H2,1-2H3,(H,19,20)/t11-,12-,13+,14+,16+/m0/s1.
What are the key properties of (2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid?
(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid has a molecular weight of 340.33 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid is sourced from PubChem (CID 10042847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).