[(2R,3R,4S,5R)-6-hydroxy-4,5-di(propanoyloxy)-2-(trityloxymethyl)oxan-3-yl] propanoate

C34H38O9 — CID 146628802

IUPAC[(2R,3R,4S,5R)-6-hydroxy-4,5-di(propanoyloxy)-2-(trityloxymethyl)oxan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@H](OC(=O)CC)[C@@H](OC(=O)CC)C(O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H38O9/c1-4-27(35)41-30-26(40-33(38)32(43-29(37)6-3)31(30)42-28(36)5-2)22-39-34(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26,30-33,38H,4-6,22H2,1-3H3/t26-,30-,31+,32-,33?/m1/s1
InChIKeyNAZPJNYKEWRGGJ-NLKOSQCUSA-N
MW590.67 g/mol
LogP4.68
Rot. Bonds12

About [(2R,3R,4S,5R)-6-hydroxy-4,5-di(propanoyloxy)-2-(trityloxymethyl)oxan-3-yl] propanoate

[(2R,3R,4S,5R)-6-hydroxy-4,5-di(propanoyloxy)-2-(trityloxymethyl)oxan-3-yl] propanoate (PubChem CID 146628802) has the molecular formula C34H38O9 and a molecular weight of 590.67 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-6-hydroxy-4,5-di(propanoyloxy)-2-(trityloxymethyl)oxan-3-yl] propanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-6-hydroxy-4,5-di(propanoyloxy)-2-(trityloxymethyl)oxan-3-yl] propanoate
PubChem CID146628802
Molecular FormulaC34H38O9
Molecular Weight590.67 g/mol
Exact Mass590.25
IUPAC Name[(2R,3R,4S,5R)-6-hydroxy-4,5-di(propanoyloxy)-2-(trityloxymethyl)oxan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@H](OC(=O)CC)[C@@H](OC(=O)CC)C(O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H38O9/c1-4-27(35)41-30-26(40-33(38)32(43-29(37)6-3)31(30)42-28(36)5-2)22-39-34(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26,30-33,38H,4-6,22H2,1-3H3/t26-,30-,31+,32-,33?/m1/s1
InChIKeyNAZPJNYKEWRGGJ-NLKOSQCUSA-N
XLogP4.68
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.67
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5S,6R)-4,5-bis[(2-chloroacetyl)oxy]-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] 2-chloroacetate
CID 171124699
[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171123435
[(2R,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 101007774
[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 171124517
[2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate
CID 171122090
[(2R,3R,4S,5R,6R)-3-benzoyloxy-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] benzoate
CID 171127039
[(2R,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 12897868
[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 92853375
3,4-dioctoxy-5-(trityloxymethyl)oxolan-2-ol
CID 171123112
[(2R,3S,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171395870
[(2R,3R,4S,5S)-4,5,6-tris(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 57366047
N-[2-hydroxy-4,5-dimethoxy-6-(trityloxymethyl)oxan-3-yl]acetamide
CID 171123946

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-6-hydroxy-4,5-di(propanoyloxy)-2-(trityloxymethyl)oxan-3-yl] propanoate?
The IUPAC name of [(2R,3R,4S,5R)-6-hydroxy-4,5-di(propanoyloxy)-2-(trityloxymethyl)oxan-3-yl] propanoate (CID 146628802) is [(2R,3R,4S,5R)-6-hydroxy-4,5-di(propanoyloxy)-2-(trityloxymethyl)oxan-3-yl] propanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-6-hydroxy-4,5-di(propanoyloxy)-2-(trityloxymethyl)oxan-3-yl] propanoate?
The canonical SMILES for [(2R,3R,4S,5R)-6-hydroxy-4,5-di(propanoyloxy)-2-(trityloxymethyl)oxan-3-yl] propanoate is CCC(=O)O[C@H]1[C@H](OC(=O)CC)[C@@H](OC(=O)CC)C(O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-6-hydroxy-4,5-di(propanoyloxy)-2-(trityloxymethyl)oxan-3-yl] propanoate?
The InChIKey is NAZPJNYKEWRGGJ-NLKOSQCUSA-N. The full InChI is InChI=1S/C34H38O9/c1-4-27(35)41-30-26(40-33(38)32(43-29(37)6-3)31(30)42-28(36)5-2)22-39-34(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26,30-33,38H,4-6,22H2,1-3H3/t26-,30-,31+,32-,33?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-6-hydroxy-4,5-di(propanoyloxy)-2-(trityloxymethyl)oxan-3-yl] propanoate?
[(2R,3R,4S,5R)-6-hydroxy-4,5-di(propanoyloxy)-2-(trityloxymethyl)oxan-3-yl] propanoate has a molecular weight of 590.67 g/mol, XLogP of 4.68, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-6-hydroxy-4,5-di(propanoyloxy)-2-(trityloxymethyl)oxan-3-yl] propanoate is sourced from PubChem (CID 146628802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).