[(2R,3S,4S,5R)-4-acetyloxy-5-[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-hydroxyoxan-3-yl] acetate

C24H28O8 — CID 141118730

IUPAC[(2R,3S,4S,5R)-4-acetyloxy-5-[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-hydroxyoxan-3-yl] acetate
SMILES[2H]C(OC[C@H]1OC(O)[C@H](OC([2H])c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O)c1ccccc1
InChIInChI=1S/C24H28O8/c1-16(25)30-21-20(15-28-13-18-9-5-3-6-10-18)32-24(27)23(22(21)31-17(2)26)29-14-19-11-7-4-8-12-19/h3-12,20-24,27H,13-15H2,1-2H3/t20-,21+,22+,23-,24?/m1/s1/i13D,14D/t13?,14?,20-,21+,22+,23-,24?
InChIKeyHJJGRXLIPMLNAO-PARGQFDYSA-N
MW446.49 g/mol
LogP2.37
Rot. Bonds9

About [(2R,3S,4S,5R)-4-acetyloxy-5-[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-hydroxyoxan-3-yl] acetate

[(2R,3S,4S,5R)-4-acetyloxy-5-[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-hydroxyoxan-3-yl] acetate (PubChem CID 141118730) has the molecular formula C24H28O8 and a molecular weight of 446.49 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-4-acetyloxy-5-[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-hydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-4-acetyloxy-5-[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-hydroxyoxan-3-yl] acetate
PubChem CID141118730
Molecular FormulaC24H28O8
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name[(2R,3S,4S,5R)-4-acetyloxy-5-[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-hydroxyoxan-3-yl] acetate
SMILES[2H]C(OC[C@H]1OC(O)[C@H](OC([2H])c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O)c1ccccc1
InChIInChI=1S/C24H28O8/c1-16(25)30-21-20(15-28-13-18-9-5-3-6-10-18)32-24(27)23(22(21)31-17(2)26)29-14-19-11-7-4-8-12-19/h3-12,20-24,27H,13-15H2,1-2H3/t20-,21+,22+,23-,24?/m1/s1/i13D,14D/t13?,14?,20-,21+,22+,23-,24?
InChIKeyHJJGRXLIPMLNAO-PARGQFDYSA-N
XLogP2.37
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,4S,5R)-4-acetyloxy-5-[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-hydroxyoxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-2-fluorooxan-3-yl] acetate
CID 164929052
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 54129005
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171123435
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-bromo-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 10983380
(2R,3S,4S,5R)-3,4,5-tris[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-iodooxane
CID 172907466
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
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,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate
CID 171123191

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-4-acetyloxy-5-[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-hydroxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R)-4-acetyloxy-5-[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-hydroxyoxan-3-yl] acetate (CID 141118730) is [(2R,3S,4S,5R)-4-acetyloxy-5-[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-hydroxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-4-acetyloxy-5-[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-hydroxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R)-4-acetyloxy-5-[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-hydroxyoxan-3-yl] acetate is [2H]C(OC[C@H]1OC(O)[C@H](OC([2H])c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R)-4-acetyloxy-5-[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-hydroxyoxan-3-yl] acetate?
The InChIKey is HJJGRXLIPMLNAO-PARGQFDYSA-N. The full InChI is InChI=1S/C24H28O8/c1-16(25)30-21-20(15-28-13-18-9-5-3-6-10-18)32-24(27)23(22(21)31-17(2)26)29-14-19-11-7-4-8-12-19/h3-12,20-24,27H,13-15H2,1-2H3/t20-,21+,22+,23-,24?/m1/s1/i13D,14D/t13?,14?,20-,21+,22+,23-,24?.
What are the key properties of [(2R,3S,4S,5R)-4-acetyloxy-5-[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-hydroxyoxan-3-yl] acetate?
[(2R,3S,4S,5R)-4-acetyloxy-5-[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-hydroxyoxan-3-yl] acetate has a molecular weight of 446.49 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-4-acetyloxy-5-[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-hydroxyoxan-3-yl] acetate is sourced from PubChem (CID 141118730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).