[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate

C25H28O10 — CID 171123191

IUPAC[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate
SMILESCOc1ccc(COC[C@H]2O[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H28O10/c1-15(26)32-22-21(35-24(28)18-7-5-4-6-8-18)20(34-25(29)23(22)33-16(2)27)14-31-13-17-9-11-19(30-3)12-10-17/h4-12,20-23,25,29H,13-14H2,1-3H3/t20-,21-,22+,23-,25-/m1/s1
InChIKeyRNEKPPMUCXSMJX-MXCHMSEPSA-N
MW488.49 g/mol
LogP2.02
Rot. Bonds9

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate (PubChem CID 171123191) has the molecular formula C25H28O10 and a molecular weight of 488.49 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate
PubChem CID171123191
Molecular FormulaC25H28O10
Molecular Weight488.49 g/mol
Exact Mass488.17
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate
SMILESCOc1ccc(COC[C@H]2O[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H28O10/c1-15(26)32-22-21(35-24(28)18-7-5-4-6-8-18)20(34-25(29)23(22)33-16(2)27)14-31-13-17-9-11-19(30-3)12-10-17/h4-12,20-23,25,29H,13-14H2,1-3H3/t20-,21-,22+,23-,25-/m1/s1
InChIKeyRNEKPPMUCXSMJX-MXCHMSEPSA-N
XLogP2.02
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate 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

[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
CID 171122808
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[(4-methoxyphenyl)methoxymethyl]-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 171126488
[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
CID 171121872
[(2S,3R,4R,5S,6S)-4-[(2R,3R,4S,5S,6R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methoxyphenoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 170858234
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510
[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 171124224
[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]oxan-3-yl] 4-methoxybenzoate
CID 11446091
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
[(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate
CID 171123801
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate (CID 171123191) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate is COc1ccc(COC[C@H]2O[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate?
The InChIKey is RNEKPPMUCXSMJX-MXCHMSEPSA-N. The full InChI is InChI=1S/C25H28O10/c1-15(26)32-22-21(35-24(28)18-7-5-4-6-8-18)20(34-25(29)23(22)33-16(2)27)14-31-13-17-9-11-19(30-3)12-10-17/h4-12,20-23,25,29H,13-14H2,1-3H3/t20-,21-,22+,23-,25-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate?
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate has a molecular weight of 488.49 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate is sourced from PubChem (CID 171123191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).