methyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate

C28H33O13P — CID 71013931

IUPACmethyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(COP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C28H33O13P/c1-18(29)38-24-23(41-27(28(32)34-4)26(40-20(3)31)25(24)39-19(2)30)17-37-42(33,35-15-21-11-7-5-8-12-21)36-16-22-13-9-6-10-14-22/h5-14,23-27H,15-17H2,1-4H3/t23?,24-,25-,26?,27+/m1/s1
InChIKeyNEIMXLCBOCKIBU-WTSBDUMSSA-N
MW608.53 g/mol
LogP3.28
Rot. Bonds13

About methyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate

methyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate (PubChem CID 71013931) has the molecular formula C28H33O13P and a molecular weight of 608.53 g/mol. Its IUPAC name is methyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate
PubChem CID71013931
Molecular FormulaC28H33O13P
Molecular Weight608.53 g/mol
Exact Mass608.17
IUPAC Namemethyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(COP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C28H33O13P/c1-18(29)38-24-23(41-27(28(32)34-4)26(40-20(3)31)25(24)39-19(2)30)17-37-42(33,35-15-21-11-7-5-8-12-21)36-16-22-13-9-6-10-14-22/h5-14,23-27H,15-17H2,1-4H3/t23?,24-,25-,26?,27+/m1/s1
InChIKeyNEIMXLCBOCKIBU-WTSBDUMSSA-N
XLogP3.28
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.53
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2S,4R,5S)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxan-2-yl]acetate
CID 59197721
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-bis(phenylmethoxy)phosphoryloxy-4-methoxyoxan-2-yl]methyl acetate
CID 24858010
methyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate
CID 100924446
methyl (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate
CID 100924435
[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate
CID 71752382
methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 140665819
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-bromo-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 10983380
methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[4-(bromomethyl)phenyl]methyl]oxane-2-carboxylate
CID 132937772
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 163851383
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-bis(phenylmethoxy)phosphorylsulfanyloxan-2-yl]methyl acetate
CID 102159262
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-hydroxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 162776554

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate (CID 71013931) is methyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate is COC(=O)[C@H]1OC(COP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate?
The InChIKey is NEIMXLCBOCKIBU-WTSBDUMSSA-N. The full InChI is InChI=1S/C28H33O13P/c1-18(29)38-24-23(41-27(28(32)34-4)26(40-20(3)31)25(24)39-19(2)30)17-37-42(33,35-15-21-11-7-5-8-12-21)36-16-22-13-9-6-10-14-22/h5-14,23-27H,15-17H2,1-4H3/t23?,24-,25-,26?,27+/m1/s1.
What are the key properties of methyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate?
methyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate has a molecular weight of 608.53 g/mol, XLogP of 3.28, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate is sourced from PubChem (CID 71013931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).