beta-D-Glucopyranose, pentabenzoate

C41H32O11 — CID 11767681

IUPAC[(2R,3R,4S,5R,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
SMILESC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChIInChI=1S/C41H32O11/c42-36(27-16-6-1-7-17-27)47-26-32-33(49-37(43)28-18-8-2-9-19-28)34(50-38(44)29-20-10-3-11-21-29)35(51-39(45)30-22-12-4-13-23-30)41(48-32)52-40(46)31-24-14-5-15-25-31/h1-25,32-35,41H,26H2/t32-,33-,34+,35-,41+/m1/s1
InChIKeyJJNMLNFZFGSWQR-WJZQQGDTSA-N
MW700.70 g/mol
LogP8.90
Rot. Bonds16

About beta-D-Glucopyranose, pentabenzoate

beta-D-Glucopyranose, pentabenzoate (PubChem CID 11767681) has the molecular formula C41H32O11 and a molecular weight of 700.70 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Namebeta-D-Glucopyranose, pentabenzoate
PubChem CID11767681
Molecular FormulaC41H32O11
Molecular Weight700.70 g/mol
Exact Mass700.19
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
SMILESC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChIInChI=1S/C41H32O11/c42-36(27-16-6-1-7-17-27)47-26-32-33(49-37(43)28-18-8-2-9-19-28)34(50-38(44)29-20-10-3-11-21-29)35(51-39(45)30-22-12-4-13-23-30)41(48-32)52-40(46)31-24-14-5-15-25-31/h1-25,32-35,41H,26H2/t32-,33-,34+,35-,41+/m1/s1
InChIKeyJJNMLNFZFGSWQR-WJZQQGDTSA-N
XLogP8.90
TPSA141.00 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms52
Complexity1190

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.70
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Glyceryl tribenzoate
CID 61156
Pentaerythrityl Tetrabenzoate
CID 20167
Sucrose octabenzoate
CID 25113553
(3,4-Dibenzoyloxy-5-methoxyoxolan-2-yl)methyl benzoate
CID 298316
Sucrose 6-benzoate
CID 10906400
beta-D-Ribofuranose, 1-acetate 2,3,5-tribenzoate
CID 81455
methyl 4-[[(1R,2S,3S,4R)-5-benzyloxy-1-(benzyloxymethyl)-2,3-dihydroxy-4-[(4-methoxycarbonylphenyl)methoxy]pentoxy]methyl]benzoate
CID 3011267
methyl 4-[[(2R,3S,4S,5R)-2,5-dibenzyloxy-3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]hexoxy]methyl]benzoate
CID 3011282
4-({[(2R,3S,4S,5R)-2,5-bis(benzyloxy)-6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxyhexyl]oxy}methyl)benzoic acid
CID 3011283
(2R,3S,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 11422317
((2R,3R,4S,5R,6S)-6-(((3S,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl benzoate
CID 24879693
1,5-Anhydro-2,3,4,6-tetra-O-benzoyl-D-arabino-hex-1-enitol
CID 2728908

Frequently Asked Questions

What is the IUPAC name of beta-D-Glucopyranose, pentabenzoate?
The IUPAC name of beta-D-Glucopyranose, pentabenzoate (CID 11767681) is [(2R,3R,4S,5R,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for beta-D-Glucopyranose, pentabenzoate?
The canonical SMILES for beta-D-Glucopyranose, pentabenzoate is C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6.
What is the InChIKey of beta-D-Glucopyranose, pentabenzoate?
The InChIKey is JJNMLNFZFGSWQR-WJZQQGDTSA-N. The full InChI is InChI=1S/C41H32O11/c42-36(27-16-6-1-7-17-27)47-26-32-33(49-37(43)28-18-8-2-9-19-28)34(50-38(44)29-20-10-3-11-21-29)35(51-39(45)30-22-12-4-13-23-30)41(48-32)52-40(46)31-24-14-5-15-25-31/h1-25,32-35,41H,26H2/t32-,33-,34+,35-,41+/m1/s1.
What are the key properties of beta-D-Glucopyranose, pentabenzoate?
beta-D-Glucopyranose, pentabenzoate has a molecular weight of 700.70 g/mol, XLogP of 8.90, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for beta-D-Glucopyranose, pentabenzoate is sourced from PubChem (CID 11767681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).