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

C34H34O7 — CID 124523716

IUPACbenzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1O[C@@H](O)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C34H34O7/c35-33(40-24-28-19-11-4-12-20-28)32-30(38-22-26-15-7-2-8-16-26)29(37-21-25-13-5-1-6-14-25)31(34(36)41-32)39-23-27-17-9-3-10-18-27/h1-20,29-32,34,36H,21-24H2/t29-,30-,31-,32-,34+/m0/s1
InChIKeyJGZVCCVFRMQHQJ-DLRNAMLRSA-N
MW554.64 g/mol
LogP5.20
Rot. Bonds12

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

benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate (PubChem CID 124523716) has the molecular formula C34H34O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
PubChem CID124523716
Molecular FormulaC34H34O7
Molecular Weight554.64 g/mol
Exact Mass554.23
IUPAC Namebenzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1O[C@@H](O)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C34H34O7/c35-33(40-24-28-19-11-4-12-20-28)32-30(38-22-26-15-7-2-8-16-26)29(37-21-25-13-5-1-6-14-25)31(34(36)41-32)39-23-27-17-9-3-10-18-27/h1-20,29-32,34,36H,21-24H2/t29-,30-,31-,32-,34+/m0/s1
InChIKeyJGZVCCVFRMQHQJ-DLRNAMLRSA-N
XLogP5.20
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 171395752
methyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 134878449
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)oxolan-2-ol
CID 97267896
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
(2R,3S,4S,5R)-3,6-dihydroxy-5-methoxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 68806241
benzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate
CID 122403648
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 140665819
(2S,3S,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid
CID 56606677
(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 141137019
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate (CID 124523716) is benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate is O=C(OCc1ccccc1)[C@H]1O[C@@H](O)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is JGZVCCVFRMQHQJ-DLRNAMLRSA-N. The full InChI is InChI=1S/C34H34O7/c35-33(40-24-28-19-11-4-12-20-28)32-30(38-22-26-15-7-2-8-16-26)29(37-21-25-13-5-1-6-14-25)31(34(36)41-32)39-23-27-17-9-3-10-18-27/h1-20,29-32,34,36H,21-24H2/t29-,30-,31-,32-,34+/m0/s1.
What are the key properties of benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 554.64 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 124523716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).