[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate

C32H30O12 — CID 101473280

IUPAC[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate
SMILESCC(=O)OC(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](COC(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C32H30O12/c1-20(33)40-26(19-39-29(36)23-13-7-4-8-14-23)27(43-30(37)24-15-9-5-10-16-24)28(32(41-21(2)34)42-22(3)35)44-31(38)25-17-11-6-12-18-25/h4-18,26-28,32H,19H2,1-3H3/t26-,27-,28+/m0/s1
InChIKeyYLGZEPZIHXOPCI-HZFUHODCSA-N
MW606.58 g/mol
LogP3.68
Rot. Bonds13

About [(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate

[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate (PubChem CID 101473280) has the molecular formula C32H30O12 and a molecular weight of 606.58 g/mol. Its IUPAC name is [(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate
PubChem CID101473280
Molecular FormulaC32H30O12
Molecular Weight606.58 g/mol
Exact Mass606.17
IUPAC Name[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate
SMILESCC(=O)OC(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](COC(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C32H30O12/c1-20(33)40-26(19-39-29(36)23-13-7-4-8-14-23)27(43-30(37)24-15-9-5-10-16-24)28(32(41-21(2)34)42-22(3)35)44-31(38)25-17-11-6-12-18-25/h4-18,26-28,32H,19H2,1-3H3/t26-,27-,28+/m0/s1
InChIKeyYLGZEPZIHXOPCI-HZFUHODCSA-N
XLogP3.68
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.58
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate
CID 102154537
[(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate
CID 139024478
[(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate
CID 10417492
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
(4,5-diacetyloxy-2-methylhexyl) benzoate
CID 71055928
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate
CID 58785846
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate
CID 90294860
2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate
CID 156726688
[(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate
CID 54433659
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate?
The IUPAC name of [(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate (CID 101473280) is [(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate.
What is the SMILES notation for [(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate?
The canonical SMILES for [(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate is CC(=O)OC(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](COC(=O)c1ccccc1)OC(C)=O.
What is the InChIKey of [(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate?
The InChIKey is YLGZEPZIHXOPCI-HZFUHODCSA-N. The full InChI is InChI=1S/C32H30O12/c1-20(33)40-26(19-39-29(36)23-13-7-4-8-14-23)27(43-30(37)24-15-9-5-10-16-24)28(32(41-21(2)34)42-22(3)35)44-31(38)25-17-11-6-12-18-25/h4-18,26-28,32H,19H2,1-3H3/t26-,27-,28+/m0/s1.
What are the key properties of [(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate?
[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate has a molecular weight of 606.58 g/mol, XLogP of 3.68, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate is sourced from PubChem (CID 101473280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).