[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-bis(phenylmethoxy)phosphoryloxy-4-methoxyoxan-2-yl]methyl acetate

C27H33O12P — CID 24858010

IUPAC[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-bis(phenylmethoxy)phosphoryloxy-4-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1[C@@H](OC(C)=O)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)O[C@H](COC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C27H33O12P/c1-18(28)33-17-23-24(36-19(2)29)25(32-4)26(37-20(3)30)27(38-23)39-40(31,34-15-21-11-7-5-8-12-21)35-16-22-13-9-6-10-14-22/h5-14,23-27H,15-17H2,1-4H3/t23-,24-,25+,26-,27+/m1/s1
InChIKeyBVNZCXWTIQXJEW-SEFGFODJSA-N
MW580.52 g/mol
LogP3.71
Rot. Bonds13

About [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-bis(phenylmethoxy)phosphoryloxy-4-methoxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-bis(phenylmethoxy)phosphoryloxy-4-methoxyoxan-2-yl]methyl acetate (PubChem CID 24858010) has the molecular formula C27H33O12P and a molecular weight of 580.52 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-bis(phenylmethoxy)phosphoryloxy-4-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-bis(phenylmethoxy)phosphoryloxy-4-methoxyoxan-2-yl]methyl acetate
PubChem CID24858010
Molecular FormulaC27H33O12P
Molecular Weight580.52 g/mol
Exact Mass580.17
IUPAC Name[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-bis(phenylmethoxy)phosphoryloxy-4-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1[C@@H](OC(C)=O)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)O[C@H](COC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C27H33O12P/c1-18(28)33-17-23-24(36-19(2)29)25(32-4)26(37-20(3)30)27(38-23)39-40(31,34-15-21-11-7-5-8-12-21)35-16-22-13-9-6-10-14-22/h5-14,23-27H,15-17H2,1-4H3/t23-,24-,25+,26-,27+/m1/s1
InChIKeyBVNZCXWTIQXJEW-SEFGFODJSA-N
XLogP3.71
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.52
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-bis(phenylmethoxy)phosphoryloxyoxan-2-yl]methyl benzoate
CID 170416016
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
CID 15720037
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 132563961
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13474538
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290
methyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate
CID 71013931
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-3-phenylmethoxy-6-[(2R,3S,4S,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 118869927
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-phenylmethoxyphenoxy)oxan-2-yl]methyl acetate
CID 14837931
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-methoxy-5-phenylmethoxycarbonyloxy-6-(phenylmethoxycarbonyloxymethyl)oxan-4-yl] acetate
CID 102239275
[(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118869888
[(2R,3R,4S,5S,6S)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]methyl acetate
CID 22214452

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-bis(phenylmethoxy)phosphoryloxy-4-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-bis(phenylmethoxy)phosphoryloxy-4-methoxyoxan-2-yl]methyl acetate (CID 24858010) is [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-bis(phenylmethoxy)phosphoryloxy-4-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-bis(phenylmethoxy)phosphoryloxy-4-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-bis(phenylmethoxy)phosphoryloxy-4-methoxyoxan-2-yl]methyl acetate is CO[C@@H]1[C@@H](OC(C)=O)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)O[C@H](COC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-bis(phenylmethoxy)phosphoryloxy-4-methoxyoxan-2-yl]methyl acetate?
The InChIKey is BVNZCXWTIQXJEW-SEFGFODJSA-N. The full InChI is InChI=1S/C27H33O12P/c1-18(28)33-17-23-24(36-19(2)29)25(32-4)26(37-20(3)30)27(38-23)39-40(31,34-15-21-11-7-5-8-12-21)35-16-22-13-9-6-10-14-22/h5-14,23-27H,15-17H2,1-4H3/t23-,24-,25+,26-,27+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-bis(phenylmethoxy)phosphoryloxy-4-methoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-bis(phenylmethoxy)phosphoryloxy-4-methoxyoxan-2-yl]methyl acetate has a molecular weight of 580.52 g/mol, XLogP of 3.71, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-bis(phenylmethoxy)phosphoryloxy-4-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 24858010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).