[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate

C33H34O10 — CID 22295124

IUPAC[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate
SMILESCC(=O)O[C@H]([C@H](OC(C)=O)[C@H](C=O)OC(C)=O)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(C)=O
InChIInChI=1S/C33H34O10/c1-22(35)40-29(20-34)31(42-24(3)37)32(43-25(4)38)30(41-23(2)36)21-39-33(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-20,29-32H,21H2,1-4H3/t29-,30+,31+,32-/m0/s1
InChIKeyXRICESLJZCPQGJ-BVEPWEIPSA-N
MW590.62 g/mol
LogP3.92
Rot. Bonds14

About [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate

[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate (PubChem CID 22295124) has the molecular formula C33H34O10 and a molecular weight of 590.62 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate
PubChem CID22295124
Molecular FormulaC33H34O10
Molecular Weight590.62 g/mol
Exact Mass590.22
IUPAC Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate
SMILESCC(=O)O[C@H]([C@H](OC(C)=O)[C@H](C=O)OC(C)=O)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(C)=O
InChIInChI=1S/C33H34O10/c1-22(35)40-29(20-34)31(42-24(3)37)32(43-25(4)38)30(41-23(2)36)21-39-33(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-20,29-32H,21H2,1-4H3/t29-,30+,31+,32-/m0/s1
InChIKeyXRICESLJZCPQGJ-BVEPWEIPSA-N
XLogP3.92
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.62
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
CID 97050225
CID 175942758
CID 175942758
(2S,3R,4R)-2,3,4-trimethoxy-5-trityloxypentanal
CID 101467862
[(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate
CID 140545147
4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid
CID 163044730
(E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid
CID 163044731
[(3R,4S)-4-hydroxy-6-trityloxyhexan-3-yl] acetate
CID 10971817
[(4R,5R,6S)-4,5,6-triacetyloxy-1-cyano-7-oxoheptan-3-yl] acetate
CID 87127134
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate
CID 22852311
3-hydroxy-4-methyl-5-trityloxypentan-2-one
CID 13129941
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate
CID 87625339
[(2R,3R,4R,5S,6S)-6-acetyloxy-1,3,4,5-tetrakis(phenylmethoxy)oct-7-en-2-yl] acetate
CID 24857975

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate (CID 22295124) is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate is CC(=O)O[C@H]([C@H](OC(C)=O)[C@H](C=O)OC(C)=O)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate?
The InChIKey is XRICESLJZCPQGJ-BVEPWEIPSA-N. The full InChI is InChI=1S/C33H34O10/c1-22(35)40-29(20-34)31(42-24(3)37)32(43-25(4)38)30(41-23(2)36)21-39-33(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-20,29-32H,21H2,1-4H3/t29-,30+,31+,32-/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate?
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate has a molecular weight of 590.62 g/mol, XLogP of 3.92, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate is sourced from PubChem (CID 22295124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).