[(2R,3R,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxycarbonyloxyoxan-4-yl] prop-2-enyl carbonate

C27H31O13P — CID 6613764

IUPAC[(2R,3R,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxycarbonyloxyoxan-4-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)O[C@@H]1[C@@H](OC(=O)OCC=C)[C@@H](OC)O[C@H](CO)[C@H]1OP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C27H31O13P/c1-4-16-33-26(29)36-23-22(21(18-28)35-25(32-3)24(23)37-27(30)34-17-5-2)40-41(31,38-19-12-8-6-9-13-19)39-20-14-10-7-11-15-20/h4-15,21-25,28H,1-2,16-18H2,3H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyFZEJOMQSBGFSHE-RXFVIIJJSA-N
MW594.51 g/mol
LogP4.42
Rot. Bonds14

About [(2R,3R,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxycarbonyloxyoxan-4-yl] prop-2-enyl carbonate

[(2R,3R,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxycarbonyloxyoxan-4-yl] prop-2-enyl carbonate (PubChem CID 6613764) has the molecular formula C27H31O13P and a molecular weight of 594.51 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxycarbonyloxyoxan-4-yl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxycarbonyloxyoxan-4-yl] prop-2-enyl carbonate
PubChem CID6613764
Molecular FormulaC27H31O13P
Molecular Weight594.51 g/mol
Exact Mass594.15
IUPAC Name[(2R,3R,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxycarbonyloxyoxan-4-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)O[C@@H]1[C@@H](OC(=O)OCC=C)[C@@H](OC)O[C@H](CO)[C@H]1OP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C27H31O13P/c1-4-16-33-26(29)36-23-22(21(18-28)35-25(32-3)24(23)37-27(30)34-17-5-2)40-41(31,38-19-12-8-6-9-13-19)39-20-14-10-7-11-15-20/h4-15,21-25,28H,1-2,16-18H2,3H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyFZEJOMQSBGFSHE-RXFVIIJJSA-N
XLogP4.42
TPSA154.51 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxycarbonyloxyoxan-4-yl] prop-2-enyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(prop-2-enoxycarbonyloxy)oxan-3-yl] benzoate
CID 6613806
[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxycarbonyloxyoxan-4-yl] prop-2-enyl carbonate
CID 6613644
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
CID 15720037
[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[(2S)-2-methylpent-4-enoyl]oxy]oxan-3-yl] benzoate
CID 6613742
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 102239262
[(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate
CID 20688925
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate
CID 14778336
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
CID 23556671
[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate
CID 71752382
[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl diphenyl phosphate
CID 102339417
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxycarbonyloxyoxan-4-yl] prop-2-enyl carbonate?
The IUPAC name of [(2R,3R,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxycarbonyloxyoxan-4-yl] prop-2-enyl carbonate (CID 6613764) is [(2R,3R,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxycarbonyloxyoxan-4-yl] prop-2-enyl carbonate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxycarbonyloxyoxan-4-yl] prop-2-enyl carbonate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxycarbonyloxyoxan-4-yl] prop-2-enyl carbonate is C=CCOC(=O)O[C@@H]1[C@@H](OC(=O)OCC=C)[C@@H](OC)O[C@H](CO)[C@H]1OP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxycarbonyloxyoxan-4-yl] prop-2-enyl carbonate?
The InChIKey is FZEJOMQSBGFSHE-RXFVIIJJSA-N. The full InChI is InChI=1S/C27H31O13P/c1-4-16-33-26(29)36-23-22(21(18-28)35-25(32-3)24(23)37-27(30)34-17-5-2)40-41(31,38-19-12-8-6-9-13-19)39-20-14-10-7-11-15-20/h4-15,21-25,28H,1-2,16-18H2,3H3/t21-,22-,23+,24-,25+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxycarbonyloxyoxan-4-yl] prop-2-enyl carbonate?
[(2R,3R,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxycarbonyloxyoxan-4-yl] prop-2-enyl carbonate has a molecular weight of 594.51 g/mol, XLogP of 4.42, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxycarbonyloxyoxan-4-yl] prop-2-enyl carbonate is sourced from PubChem (CID 6613764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).