[(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate

C34H34O7 — CID 46783493

IUPAC[(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
SMILESO=C(OCC1O[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O)c1ccccc1
InChIInChI=1S/C34H34O7/c35-30-29(24-39-33(36)28-19-11-4-12-20-28)41-34(40-23-27-17-9-3-10-18-27)32(38-22-26-15-7-2-8-16-26)31(30)37-21-25-13-5-1-6-14-25/h1-20,29-32,34-35H,21-24H2/t29?,30-,31-,32?,34+/m0/s1
InChIKeyQMSUAHOWIOAMNA-VAWPCDRUSA-N
MW554.64 g/mol
LogP5.32
Rot. Bonds12

About [(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate

[(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate (PubChem CID 46783493) has the molecular formula C34H34O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is [(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
PubChem CID46783493
Molecular FormulaC34H34O7
Molecular Weight554.64 g/mol
Exact Mass554.23
IUPAC Name[(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
SMILESO=C(OCC1O[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O)c1ccccc1
InChIInChI=1S/C34H34O7/c35-30-29(24-39-33(36)28-19-11-4-12-20-28)41-34(40-23-27-17-9-3-10-18-27)32(38-22-26-15-7-2-8-16-26)31(30)37-21-25-13-5-1-6-14-25/h1-20,29-32,34-35H,21-24H2/t29?,30-,31-,32?,34+/m0/s1
InChIKeyQMSUAHOWIOAMNA-VAWPCDRUSA-N
XLogP5.32
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 132527544
[(2R,3S,4S,5R,6S)-3,5-dihydroxy-4-phenylmethoxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
CID 70358741
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
[(2R,3S,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71313933
[(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101078946
(2R,3S,4S,5R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 174503596
(5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate
CID 4251848
(4,5-diethoxy-3-hydroxyoxolan-2-yl)methyl benzoate
CID 59855677
[(2R,3R,4S,5R)-5-[(2S,3S,4R,5R)-5-(benzoyloxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 46895699
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[(3aR,5R,6R,7S,7aR)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 10927804
[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101138475

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate?
The IUPAC name of [(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate (CID 46783493) is [(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate?
The canonical SMILES for [(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate is O=C(OCC1O[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O)c1ccccc1.
What is the InChIKey of [(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate?
The InChIKey is QMSUAHOWIOAMNA-VAWPCDRUSA-N. The full InChI is InChI=1S/C34H34O7/c35-30-29(24-39-33(36)28-19-11-4-12-20-28)41-34(40-23-27-17-9-3-10-18-27)32(38-22-26-15-7-2-8-16-26)31(30)37-21-25-13-5-1-6-14-25/h1-20,29-32,34-35H,21-24H2/t29?,30-,31-,32?,34+/m0/s1.
What are the key properties of [(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate?
[(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate has a molecular weight of 554.64 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 46783493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).