5-O-benzyl 1-O-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl] 2,2-dimethylpentanedioate

C26H34O12 — CID 54573335

IUPAC5-O-benzyl 1-O-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl] 2,2-dimethylpentanedioate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)O[C@H](COC(=O)C(C)(C)CCC(=O)OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C26H34O12/c1-15(27)35-21-19(38-24(31)23(37-17(3)29)22(21)36-16(2)28)14-34-25(32)26(4,5)12-11-20(30)33-13-18-9-7-6-8-10-18/h6-10,19,21-24,31H,11-14H2,1-5H3/t19-,21+,22+,23-,24-/m1/s1
InChIKeyZYVWDVHYEZPENK-HYPCABPSSA-N
MW538.55 g/mol
LogP1.59
Rot. Bonds11

About 5-O-benzyl 1-O-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl] 2,2-dimethylpentanedioate

5-O-benzyl 1-O-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl] 2,2-dimethylpentanedioate (PubChem CID 54573335) has the molecular formula C26H34O12 and a molecular weight of 538.55 g/mol. Its IUPAC name is 5-O-benzyl 1-O-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl] 2,2-dimethylpentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl] 2,2-dimethylpentanedioate
PubChem CID54573335
Molecular FormulaC26H34O12
Molecular Weight538.55 g/mol
Exact Mass538.21
IUPAC Name5-O-benzyl 1-O-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl] 2,2-dimethylpentanedioate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)O[C@H](COC(=O)C(C)(C)CCC(=O)OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C26H34O12/c1-15(27)35-21-19(38-24(31)23(37-17(3)29)22(21)36-16(2)28)14-34-25(32)26(4,5)12-11-20(30)33-13-18-9-7-6-8-10-18/h6-10,19,21-24,31H,11-14H2,1-5H3/t19-,21+,22+,23-,24-/m1/s1
InChIKeyZYVWDVHYEZPENK-HYPCABPSSA-N
XLogP1.59
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

5-O-benzyl 1-O-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl] 3-deuterio-2,2-dimethylpentanedioate
CID 57316703
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
[(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 154702130
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510
[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171123435
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2R,3S,4R,5S,6S)-5-acetamido-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101117592
[2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate
CID 171122090
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl] 2,2-dimethylpentanedioate?
The IUPAC name of 5-O-benzyl 1-O-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl] 2,2-dimethylpentanedioate (CID 54573335) is 5-O-benzyl 1-O-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl] 2,2-dimethylpentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl] 2,2-dimethylpentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl] 2,2-dimethylpentanedioate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)O[C@H](COC(=O)C(C)(C)CCC(=O)OCc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of 5-O-benzyl 1-O-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl] 2,2-dimethylpentanedioate?
The InChIKey is ZYVWDVHYEZPENK-HYPCABPSSA-N. The full InChI is InChI=1S/C26H34O12/c1-15(27)35-21-19(38-24(31)23(37-17(3)29)22(21)36-16(2)28)14-34-25(32)26(4,5)12-11-20(30)33-13-18-9-7-6-8-10-18/h6-10,19,21-24,31H,11-14H2,1-5H3/t19-,21+,22+,23-,24-/m1/s1.
What are the key properties of 5-O-benzyl 1-O-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl] 2,2-dimethylpentanedioate?
5-O-benzyl 1-O-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl] 2,2-dimethylpentanedioate has a molecular weight of 538.55 g/mol, XLogP of 1.59, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl] 2,2-dimethylpentanedioate is sourced from PubChem (CID 54573335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).