[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate

C28H35O12P — CID 24806964

IUPAC[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](OC(C)=O)[C@@H](OCC(C)C)[C@@H]1OC(C)=O
InChIInChI=1S/C28H35O12P/c1-18(2)16-34-26-25(35-20(4)30)24(17-33-19(3)29)37-28(27(26)36-21(5)31)40-41(32,38-22-12-8-6-9-13-22)39-23-14-10-7-11-15-23/h6-15,18,24-28H,16-17H2,1-5H3/t24-,25-,26+,27-,28-/m1/s1
InChIKeyZRTPTEKHLAZNFI-RKFAPSRVSA-N
MW594.55 g/mol
LogP4.46
Rot. Bonds13

About [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate (PubChem CID 24806964) has the molecular formula C28H35O12P and a molecular weight of 594.55 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate
PubChem CID24806964
Molecular FormulaC28H35O12P
Molecular Weight594.55 g/mol
Exact Mass594.19
IUPAC Name[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](OC(C)=O)[C@@H](OCC(C)C)[C@@H]1OC(C)=O
InChIInChI=1S/C28H35O12P/c1-18(2)16-34-26-25(35-20(4)30)24(17-33-19(3)29)37-28(27(26)36-21(5)31)40-41(32,38-22-12-8-6-9-13-22)39-23-14-10-7-11-15-23/h6-15,18,24-28H,16-17H2,1-5H3/t24-,25-,26+,27-,28-/m1/s1
InChIKeyZRTPTEKHLAZNFI-RKFAPSRVSA-N
XLogP4.46
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.55
LogP ≤ 54.46
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,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
CID 15720037
[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate
CID 118894753
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
CID 101353700
[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate
CID 71752382
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate
CID 14778336
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-bis(phenylmethoxy)phosphoryloxy-4-methoxyoxan-2-yl]methyl acetate
CID 24858010
[(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885704
[(2S,3R,5S)-3,5-diacetyloxy-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-2-methoxyethyl]oxan-4-yl] acetate
CID 164809873
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate
CID 15720043
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate
CID 70408425
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate (CID 24806964) is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](OC(C)=O)[C@@H](OCC(C)C)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate?
The InChIKey is ZRTPTEKHLAZNFI-RKFAPSRVSA-N. The full InChI is InChI=1S/C28H35O12P/c1-18(2)16-34-26-25(35-20(4)30)24(17-33-19(3)29)37-28(27(26)36-21(5)31)40-41(32,38-22-12-8-6-9-13-22)39-23-14-10-7-11-15-23/h6-15,18,24-28H,16-17H2,1-5H3/t24-,25-,26+,27-,28-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate has a molecular weight of 594.55 g/mol, XLogP of 4.46, 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,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 24806964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).