benzyl [(2R,3R,4S,5S,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxycarbonyloxy)oxan-2-yl]methyl carbonate

C31H32O12 — CID 10930036

IUPACbenzyl [(2R,3R,4S,5S,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxycarbonyloxy)oxan-2-yl]methyl carbonate
SMILESCO[C@H]1O[C@H](COC(=O)OCc2ccccc2)[C@@H](O)[C@H](OC(=O)OCc2ccccc2)[C@@H]1OC(=O)OCc1ccccc1
InChIInChI=1S/C31H32O12/c1-36-28-27(43-31(35)39-19-23-15-9-4-10-16-23)26(42-30(34)38-18-22-13-7-3-8-14-22)25(32)24(41-28)20-40-29(33)37-17-21-11-5-2-6-12-21/h2-16,24-28,32H,17-20H2,1H3/t24-,25-,26+,27+,28+/m1/s1
InChIKeyQCSQBVBCECKTPQ-MASCHLQQSA-N
MW596.59 g/mol
LogP4.52
Rot. Bonds11

About benzyl [(2R,3R,4S,5S,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxycarbonyloxy)oxan-2-yl]methyl carbonate

benzyl [(2R,3R,4S,5S,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxycarbonyloxy)oxan-2-yl]methyl carbonate (PubChem CID 10930036) has the molecular formula C31H32O12 and a molecular weight of 596.59 g/mol. Its IUPAC name is benzyl [(2R,3R,4S,5S,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxycarbonyloxy)oxan-2-yl]methyl carbonate.

Molecular Properties

Compound Namebenzyl [(2R,3R,4S,5S,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxycarbonyloxy)oxan-2-yl]methyl carbonate
PubChem CID10930036
Molecular FormulaC31H32O12
Molecular Weight596.59 g/mol
Exact Mass596.19
IUPAC Namebenzyl [(2R,3R,4S,5S,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxycarbonyloxy)oxan-2-yl]methyl carbonate
SMILESCO[C@H]1O[C@H](COC(=O)OCc2ccccc2)[C@@H](O)[C@H](OC(=O)OCc2ccccc2)[C@@H]1OC(=O)OCc1ccccc1
InChIInChI=1S/C31H32O12/c1-36-28-27(43-31(35)39-19-23-15-9-4-10-16-23)26(42-30(34)38-18-22-13-7-3-8-14-22)25(32)24(41-28)20-40-29(33)37-17-21-11-5-2-6-12-21/h2-16,24-28,32H,17-20H2,1H3/t24-,25-,26+,27+,28+/m1/s1
InChIKeyQCSQBVBCECKTPQ-MASCHLQQSA-N
XLogP4.52
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.59
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl [(2R,3R,4S,5S,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxycarbonyloxy)oxan-2-yl]methyl carbonate with MolForge

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Related Compounds

[(2S,3R,4S,5R,6R)-3-acetyloxy-2-methoxy-5-phenylmethoxycarbonyloxy-6-(phenylmethoxycarbonyloxymethyl)oxan-4-yl] acetate
CID 102239275
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11113900
[(2R,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 67119982
[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl 2-methylsulfonylethyl carbonate
CID 102424124
bis[[(2R,3R,4S)-4-fluoro-5-hydroxy-3-phenylmethoxycarbonyloxyoxolan-2-yl]methyl] carbonate
CID 118108955
[5-hydroxy-2-methoxy-3-[2-(phenylmethoxycarbonylamino)acetyl]oxy-6-(trityloxymethyl)oxan-4-yl] 2-(phenylmethoxycarbonylamino)acetate
CID 5090453
(2R,3R,4S,5R,6S)-4,5,6-trimethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 14374475
(2R,3S,4S,5R,6R)-4,5,6-trimethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 10828905
benzyl [(2R,3S,5R)-5-methoxy-4,4-dimethyl-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl] carbonate
CID 170293619
[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
CID 70844005
[(2R,3R,4S,5R,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 102271709
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-[(2S,3R,4S,5R,6R)-5-hydroxy-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 10908501

Frequently Asked Questions

What is the IUPAC name of benzyl [(2R,3R,4S,5S,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxycarbonyloxy)oxan-2-yl]methyl carbonate?
The IUPAC name of benzyl [(2R,3R,4S,5S,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxycarbonyloxy)oxan-2-yl]methyl carbonate (CID 10930036) is benzyl [(2R,3R,4S,5S,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxycarbonyloxy)oxan-2-yl]methyl carbonate.
What is the SMILES notation for benzyl [(2R,3R,4S,5S,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxycarbonyloxy)oxan-2-yl]methyl carbonate?
The canonical SMILES for benzyl [(2R,3R,4S,5S,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxycarbonyloxy)oxan-2-yl]methyl carbonate is CO[C@H]1O[C@H](COC(=O)OCc2ccccc2)[C@@H](O)[C@H](OC(=O)OCc2ccccc2)[C@@H]1OC(=O)OCc1ccccc1.
What is the InChIKey of benzyl [(2R,3R,4S,5S,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxycarbonyloxy)oxan-2-yl]methyl carbonate?
The InChIKey is QCSQBVBCECKTPQ-MASCHLQQSA-N. The full InChI is InChI=1S/C31H32O12/c1-36-28-27(43-31(35)39-19-23-15-9-4-10-16-23)26(42-30(34)38-18-22-13-7-3-8-14-22)25(32)24(41-28)20-40-29(33)37-17-21-11-5-2-6-12-21/h2-16,24-28,32H,17-20H2,1H3/t24-,25-,26+,27+,28+/m1/s1.
What are the key properties of benzyl [(2R,3R,4S,5S,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxycarbonyloxy)oxan-2-yl]methyl carbonate?
benzyl [(2R,3R,4S,5S,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxycarbonyloxy)oxan-2-yl]methyl carbonate has a molecular weight of 596.59 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(2R,3R,4S,5S,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxycarbonyloxy)oxan-2-yl]methyl carbonate is sourced from PubChem (CID 10930036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).