benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate

C35H36O7 — CID 171395752

IUPACbenzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
SMILESCO[C@H]1O[C@H](C(=O)OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H36O7/c1-37-35-33(40-24-28-18-10-4-11-19-28)31(39-23-27-16-8-3-9-17-27)30(38-22-26-14-6-2-7-15-26)32(42-35)34(36)41-25-29-20-12-5-13-21-29/h2-21,30-33,35H,22-25H2,1H3/t30-,31-,32+,33+,35+/m1/s1
InChIKeyZSBAMJXOTVTRDC-MWTNOQARSA-N
MW568.67 g/mol
LogP5.86
Rot. Bonds13

About benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate

benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate (PubChem CID 171395752) has the molecular formula C35H36O7 and a molecular weight of 568.67 g/mol. Its IUPAC name is benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
PubChem CID171395752
Molecular FormulaC35H36O7
Molecular Weight568.67 g/mol
Exact Mass568.25
IUPAC Namebenzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
SMILESCO[C@H]1O[C@H](C(=O)OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H36O7/c1-37-35-33(40-24-28-18-10-4-11-19-28)31(39-23-27-16-8-3-9-17-27)30(38-22-26-14-6-2-7-15-26)32(42-35)34(36)41-25-29-20-12-5-13-21-29/h2-21,30-33,35H,22-25H2,1H3/t30-,31-,32+,33+,35+/m1/s1
InChIKeyZSBAMJXOTVTRDC-MWTNOQARSA-N
XLogP5.86
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-methoxy-1-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanone
CID 71619662
benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 124523716
benzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate
CID 122403648
1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanone
CID 68987679
(2S,3S,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid
CID 56606677
3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propanoic acid
CID 100978536
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
N-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]acetamide
CID 90113504
(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 11330611
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate (CID 171395752) is benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate is CO[C@H]1O[C@H](C(=O)OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is ZSBAMJXOTVTRDC-MWTNOQARSA-N. The full InChI is InChI=1S/C35H36O7/c1-37-35-33(40-24-28-18-10-4-11-19-28)31(39-23-27-16-8-3-9-17-27)30(38-22-26-14-6-2-7-15-26)32(42-35)34(36)41-25-29-20-12-5-13-21-29/h2-21,30-33,35H,22-25H2,1H3/t30-,31-,32+,33+,35+/m1/s1.
What are the key properties of benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 568.67 g/mol, XLogP of 5.86, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 171395752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).