[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate

C16H22O7 — CID 101415986

IUPAC[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@@H](COC(C)=O)[C@H](OCc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H22O7/c1-10(17)21-9-12-15(13(18)14(19)16(20-2)23-12)22-8-11-6-4-3-5-7-11/h3-7,12-16,18-19H,8-9H2,1-2H3/t12-,13-,14+,15-,16+/m0/s1
InChIKeyPLSBQSISVYGZHR-ARKGTOAJSA-N
MW326.35 g/mol
LogP0.23
Rot. Bonds6

About [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate

[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate (PubChem CID 101415986) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate
PubChem CID101415986
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@@H](COC(C)=O)[C@H](OCc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H22O7/c1-10(17)21-9-12-15(13(18)14(19)16(20-2)23-12)22-8-11-6-4-3-5-7-11/h3-7,12-16,18-19H,8-9H2,1-2H3/t12-,13-,14+,15-,16+/m0/s1
InChIKeyPLSBQSISVYGZHR-ARKGTOAJSA-N
XLogP0.23
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

(2R,3R,4R,5S,6R)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,4-diol
CID 102496220
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
(3R,4R,5S)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 11267933
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2R,3R,4S,5S,6S)-6-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 100984999
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 132563961
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 67943710
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-4-hydroxy-3,5,6-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 56618946
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 10908829
[(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11155323

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate (CID 101415986) is [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate is CO[C@@H]1O[C@@H](COC(C)=O)[C@H](OCc2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate?
The InChIKey is PLSBQSISVYGZHR-ARKGTOAJSA-N. The full InChI is InChI=1S/C16H22O7/c1-10(17)21-9-12-15(13(18)14(19)16(20-2)23-12)22-8-11-6-4-3-5-7-11/h3-7,12-16,18-19H,8-9H2,1-2H3/t12-,13-,14+,15-,16+/m0/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate?
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate has a molecular weight of 326.35 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101415986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).