methyl 2-[(2S,4R,5S)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxan-2-yl]acetate

C29H35O13P — CID 59197721

IUPACmethyl 2-[(2S,4R,5S)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1OC(COP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C29H35O13P/c1-19(30)39-27-24(15-26(33)35-4)42-25(28(40-20(2)31)29(27)41-21(3)32)18-38-43(34,36-16-22-11-7-5-8-12-22)37-17-23-13-9-6-10-14-23/h5-14,24-25,27-29H,15-18H2,1-4H3/t24-,25?,27?,28-,29+/m0/s1
InChIKeyCZOOHZFHYSPUPN-OFASPCIFSA-N
MW622.56 g/mol
LogP3.67
Rot. Bonds14

About methyl 2-[(2S,4R,5S)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxan-2-yl]acetate

methyl 2-[(2S,4R,5S)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxan-2-yl]acetate (PubChem CID 59197721) has the molecular formula C29H35O13P and a molecular weight of 622.56 g/mol. Its IUPAC name is methyl 2-[(2S,4R,5S)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4R,5S)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxan-2-yl]acetate
PubChem CID59197721
Molecular FormulaC29H35O13P
Molecular Weight622.56 g/mol
Exact Mass622.18
IUPAC Namemethyl 2-[(2S,4R,5S)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1OC(COP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C29H35O13P/c1-19(30)39-27-24(15-26(33)35-4)42-25(28(40-20(2)31)29(27)41-21(3)32)18-38-43(34,36-16-22-11-7-5-8-12-22)37-17-23-13-9-6-10-14-23/h5-14,24-25,27-29H,15-18H2,1-4H3/t24-,25?,27?,28-,29+/m0/s1
InChIKeyCZOOHZFHYSPUPN-OFASPCIFSA-N
XLogP3.67
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.56
LogP ≤ 53.67
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 2-[(2S,4R,5S)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxan-2-yl]acetate with MolForge

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Related Compounds

methyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate
CID 71013931
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-bis(phenylmethoxy)phosphoryloxy-4-methoxyoxan-2-yl]methyl acetate
CID 24858010
ethyl 2-[(2S,3S,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]acetate
CID 102315981
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-bromo-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 10983380
[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate
CID 71752382
methyl 6-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-phenylmethoxyoxan-2-yl]oxyhexanoate
CID 10744620
methyl 2-[(2S,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 11145593
methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 126561419
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 23240952
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4R,5S)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4R,5S)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxan-2-yl]acetate (CID 59197721) is methyl 2-[(2S,4R,5S)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4R,5S)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4R,5S)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxan-2-yl]acetate is COC(=O)C[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 2-[(2S,4R,5S)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxan-2-yl]acetate?
The InChIKey is CZOOHZFHYSPUPN-OFASPCIFSA-N. The full InChI is InChI=1S/C29H35O13P/c1-19(30)39-27-24(15-26(33)35-4)42-25(28(40-20(2)31)29(27)41-21(3)32)18-38-43(34,36-16-22-11-7-5-8-12-22)37-17-23-13-9-6-10-14-23/h5-14,24-25,27-29H,15-18H2,1-4H3/t24-,25?,27?,28-,29+/m0/s1.
What are the key properties of methyl 2-[(2S,4R,5S)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxan-2-yl]acetate?
methyl 2-[(2S,4R,5S)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxan-2-yl]acetate has a molecular weight of 622.56 g/mol, XLogP of 3.67, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4R,5S)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxan-2-yl]acetate is sourced from PubChem (CID 59197721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).