[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate

C26H29O13P — CID 71752382

IUPAC[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H29O13P/c1-16(27)33-23-22(37-26(36-19(4)30)25(35-18(3)29)24(23)34-17(2)28)15-32-40(31,38-20-11-7-5-8-12-20)39-21-13-9-6-10-14-21/h5-14,22-26H,15H2,1-4H3/t22-,23-,24+,25+,26-/m1/s1
InChIKeyIKZZNFIJWMQZMQ-PUHDZGQXSA-N
MW580.48 g/mol
LogP3.35
Rot. Bonds11

About [(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate

[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate (PubChem CID 71752382) has the molecular formula C26H29O13P and a molecular weight of 580.48 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate
PubChem CID71752382
Molecular FormulaC26H29O13P
Molecular Weight580.48 g/mol
Exact Mass580.13
IUPAC Name[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H29O13P/c1-16(27)33-23-22(37-26(36-19(4)30)25(35-18(3)29)24(23)34-17(2)28)15-32-40(31,38-20-11-7-5-8-12-20)39-21-13-9-6-10-14-21/h5-14,22-26H,15H2,1-4H3/t22-,23-,24+,25+,26-/m1/s1
InChIKeyIKZZNFIJWMQZMQ-PUHDZGQXSA-N
XLogP3.35
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.48
LogP ≤ 53.35
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 [(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
CID 15720037
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate
CID 24806964
[(2R,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 12897868
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate
CID 14778336
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(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)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate
CID 20688925
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
CID 101353700
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[4,5,6-triacetyloxy-2-(benzamidomethyl)oxan-3-yl] acetate
CID 22088773
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
methyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate
CID 71013931

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate (CID 71752382) is [(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1O[C@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate?
The InChIKey is IKZZNFIJWMQZMQ-PUHDZGQXSA-N. The full InChI is InChI=1S/C26H29O13P/c1-16(27)33-23-22(37-26(36-19(4)30)25(35-18(3)29)24(23)34-17(2)28)15-32-40(31,38-20-11-7-5-8-12-20)39-21-13-9-6-10-14-21/h5-14,22-26H,15H2,1-4H3/t22-,23-,24+,25+,26-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate?
[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate has a molecular weight of 580.48 g/mol, XLogP of 3.35, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 71752382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).