methyl 4,5-diacetyloxy-2-bis(phenylmethoxy)phosphanyloxy-6-[(1S)-1,2-diacetyloxyethyl]oxane-2-carboxylate

C31H37O14P — CID 71121697

IUPACmethyl 4,5-diacetyloxy-2-bis(phenylmethoxy)phosphanyloxy-6-[(1S)-1,2-diacetyloxyethyl]oxane-2-carboxylate
SMILESCOC(=O)C1(OP(OCc2ccccc2)OCc2ccccc2)CC(OC(C)=O)C(OC(C)=O)C([C@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C31H37O14P/c1-20(32)38-19-27(42-22(3)34)29-28(43-23(4)35)26(41-21(2)33)16-31(44-29,30(36)37-5)45-46(39-17-24-12-8-6-9-13-24)40-18-25-14-10-7-11-15-25/h6-15,26-29H,16-19H2,1-5H3/t26?,27-,28?,29?,31?/m0/s1
InChIKeyRDGGKKQSQRBGRZ-AVQBEIMESA-N
MW664.60 g/mol
LogP3.68
Rot. Bonds15

About methyl 4,5-diacetyloxy-2-bis(phenylmethoxy)phosphanyloxy-6-[(1S)-1,2-diacetyloxyethyl]oxane-2-carboxylate

methyl 4,5-diacetyloxy-2-bis(phenylmethoxy)phosphanyloxy-6-[(1S)-1,2-diacetyloxyethyl]oxane-2-carboxylate (PubChem CID 71121697) has the molecular formula C31H37O14P and a molecular weight of 664.60 g/mol. Its IUPAC name is methyl 4,5-diacetyloxy-2-bis(phenylmethoxy)phosphanyloxy-6-[(1S)-1,2-diacetyloxyethyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-diacetyloxy-2-bis(phenylmethoxy)phosphanyloxy-6-[(1S)-1,2-diacetyloxyethyl]oxane-2-carboxylate
PubChem CID71121697
Molecular FormulaC31H37O14P
Molecular Weight664.60 g/mol
Exact Mass664.19
IUPAC Namemethyl 4,5-diacetyloxy-2-bis(phenylmethoxy)phosphanyloxy-6-[(1S)-1,2-diacetyloxyethyl]oxane-2-carboxylate
SMILESCOC(=O)C1(OP(OCc2ccccc2)OCc2ccccc2)CC(OC(C)=O)C(OC(C)=O)C([C@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C31H37O14P/c1-20(32)38-19-27(42-22(3)34)29-28(43-23(4)35)26(41-21(2)33)16-31(44-29,30(36)37-5)45-46(39-17-24-12-8-6-9-13-24)40-18-25-14-10-7-11-15-25/h6-15,26-29H,16-19H2,1-5H3/t26?,27-,28?,29?,31?/m0/s1
InChIKeyRDGGKKQSQRBGRZ-AVQBEIMESA-N
XLogP3.68
TPSA168.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.60
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 4,5-diacetyloxy-2-bis(phenylmethoxy)phosphanyloxy-6-[(1S)-1,2-diacetyloxyethyl]oxane-2-carboxylate with MolForge

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Related Compounds

benzyl 2,4,5-triacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 14332701
methyl (2R,4S,5R,6R)-4-acetyloxy-5-amino-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10579066
methyl (2S,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate
CID 102401731
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101370544
[(2R)-2-acetyloxy-2-[(2S,3S,4R,5S)-3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl]ethyl] acetate
CID 23240591
[2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate
CID 560999
methyl (2R,4S,5R,6R)-4,5-diacetyloxy-2-methoxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 14104843
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-dimethoxyphosphanyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10940885
methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(1S,2R)-1-acetyloxy-1-[(2R,3R,4S,6S)-4,6-diacetyloxy-6-methoxycarbonyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-3-phenylmethoxypropan-2-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate
CID 10942165
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4S,5R)-5-acetyloxy-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102299141
methyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate
CID 101180163
ethyl (2S,4S,5R)-4-acetyloxy-5-[1-acetyloxy-2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-methoxyoxolane-2-carboxylate
CID 102260345

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-diacetyloxy-2-bis(phenylmethoxy)phosphanyloxy-6-[(1S)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
The IUPAC name of methyl 4,5-diacetyloxy-2-bis(phenylmethoxy)phosphanyloxy-6-[(1S)-1,2-diacetyloxyethyl]oxane-2-carboxylate (CID 71121697) is methyl 4,5-diacetyloxy-2-bis(phenylmethoxy)phosphanyloxy-6-[(1S)-1,2-diacetyloxyethyl]oxane-2-carboxylate.
What is the SMILES notation for methyl 4,5-diacetyloxy-2-bis(phenylmethoxy)phosphanyloxy-6-[(1S)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
The canonical SMILES for methyl 4,5-diacetyloxy-2-bis(phenylmethoxy)phosphanyloxy-6-[(1S)-1,2-diacetyloxyethyl]oxane-2-carboxylate is COC(=O)C1(OP(OCc2ccccc2)OCc2ccccc2)CC(OC(C)=O)C(OC(C)=O)C([C@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl 4,5-diacetyloxy-2-bis(phenylmethoxy)phosphanyloxy-6-[(1S)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
The InChIKey is RDGGKKQSQRBGRZ-AVQBEIMESA-N. The full InChI is InChI=1S/C31H37O14P/c1-20(32)38-19-27(42-22(3)34)29-28(43-23(4)35)26(41-21(2)33)16-31(44-29,30(36)37-5)45-46(39-17-24-12-8-6-9-13-24)40-18-25-14-10-7-11-15-25/h6-15,26-29H,16-19H2,1-5H3/t26?,27-,28?,29?,31?/m0/s1.
What are the key properties of methyl 4,5-diacetyloxy-2-bis(phenylmethoxy)phosphanyloxy-6-[(1S)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
methyl 4,5-diacetyloxy-2-bis(phenylmethoxy)phosphanyloxy-6-[(1S)-1,2-diacetyloxyethyl]oxane-2-carboxylate has a molecular weight of 664.60 g/mol, XLogP of 3.68, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-diacetyloxy-2-bis(phenylmethoxy)phosphanyloxy-6-[(1S)-1,2-diacetyloxyethyl]oxane-2-carboxylate is sourced from PubChem (CID 71121697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).