[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate

C38H42O8 — CID 101497440

IUPAC[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C38H42O8/c1-28(39)45-37-36(44-26-32-21-13-6-14-22-32)35(43-25-31-19-11-5-12-20-31)34(42-24-30-17-9-4-10-18-30)33(46-38(37)40-2)27-41-23-29-15-7-3-8-16-29/h3-22,33-38H,23-27H2,1-2H3/t33-,34+,35+,36-,37-,38+/m1/s1
InChIKeyWHRGAJTXCWFPRH-OJVKBKNDSA-N
MW626.75 g/mol
LogP6.26
Rot. Bonds15

About [(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate

[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate (PubChem CID 101497440) has the molecular formula C38H42O8 and a molecular weight of 626.75 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
PubChem CID101497440
Molecular FormulaC38H42O8
Molecular Weight626.75 g/mol
Exact Mass626.29
IUPAC Name[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C38H42O8/c1-28(39)45-37-36(44-26-32-21-13-6-14-22-32)35(43-25-31-19-11-5-12-20-31)34(42-24-30-17-9-4-10-18-30)33(46-38(37)40-2)27-41-23-29-15-7-3-8-16-29/h3-22,33-38H,23-27H2,1-2H3/t33-,34+,35+,36-,37-,38+/m1/s1
InChIKeyWHRGAJTXCWFPRH-OJVKBKNDSA-N
XLogP6.26
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-6-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 25193340
[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14332252
[(2S,3R,4S,5R,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10605858
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 57325944
[(2S,3R,4S,5R)-2-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 101066091
[(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
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510
methyl 3,4,5-triacetyloxy-6-[2-methoxy-6-methyl-3-phenylmethoxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylate
CID 15612959

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate (CID 101497440) is [(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate is CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate?
The InChIKey is WHRGAJTXCWFPRH-OJVKBKNDSA-N. The full InChI is InChI=1S/C38H42O8/c1-28(39)45-37-36(44-26-32-21-13-6-14-22-32)35(43-25-31-19-11-5-12-20-31)34(42-24-30-17-9-4-10-18-30)33(46-38(37)40-2)27-41-23-29-15-7-3-8-16-29/h3-22,33-38H,23-27H2,1-2H3/t33-,34+,35+,36-,37-,38+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate?
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate has a molecular weight of 626.75 g/mol, XLogP of 6.26, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate is sourced from PubChem (CID 101497440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).