[(2R,3S,4S,5S,6S)-4,5-dibenzoyl-4,5,6-trihydroxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate

C29H25F3O12S — CID 141164578

IUPAC[(2R,3S,4S,5S,6S)-4,5-dibenzoyl-4,5,6-trihydroxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
SMILESCO[C@]1(O)O[C@H](COC(=O)c2ccccc2)[C@H](OS(=O)(=O)C(F)(F)F)[C@@](O)(C(=O)c2ccccc2)[C@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C29H25F3O12S/c1-41-28(38)27(37,23(34)19-13-7-3-8-14-19)26(36,22(33)18-11-5-2-6-12-18)24(44-45(39,40)29(30,31)32)21(43-28)17-42-25(35)20-15-9-4-10-16-20/h2-16,21,24,36-38H,17H2,1H3/t21-,24+,26+,27-,28+/m1/s1
InChIKeyHDJAMXFOXBABGR-JUCQVTBNSA-N
MW654.57 g/mol
LogP2.00
Rot. Bonds10

About [(2R,3S,4S,5S,6S)-4,5-dibenzoyl-4,5,6-trihydroxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate

[(2R,3S,4S,5S,6S)-4,5-dibenzoyl-4,5,6-trihydroxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate (PubChem CID 141164578) has the molecular formula C29H25F3O12S and a molecular weight of 654.57 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6S)-4,5-dibenzoyl-4,5,6-trihydroxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6S)-4,5-dibenzoyl-4,5,6-trihydroxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
PubChem CID141164578
Molecular FormulaC29H25F3O12S
Molecular Weight654.57 g/mol
Exact Mass654.10
IUPAC Name[(2R,3S,4S,5S,6S)-4,5-dibenzoyl-4,5,6-trihydroxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
SMILESCO[C@]1(O)O[C@H](COC(=O)c2ccccc2)[C@H](OS(=O)(=O)C(F)(F)F)[C@@](O)(C(=O)c2ccccc2)[C@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C29H25F3O12S/c1-41-28(38)27(37,23(34)19-13-7-3-8-14-19)26(36,22(33)18-11-5-2-6-12-18)24(44-45(39,40)29(30,31)32)21(43-28)17-42-25(35)20-15-9-4-10-16-20/h2-16,21,24,36-38H,17H2,1H3/t21-,24+,26+,27-,28+/m1/s1
InChIKeyHDJAMXFOXBABGR-JUCQVTBNSA-N
XLogP2.00
TPSA182.96 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.57
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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CID 90799924
1-o-Acetyl-2,3,5-o-tribenzoylribofuranose
CID 129843321
Bz(-2)[Bz(-3)][Tf(-4)][Bz(-6)]Glc(a)-O-Me
CID 11285119
[(4aR,6S,7R,8S,8aR)-7-fluoro-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-phenylmethanone
CID 18658036
[(3R,4S,5R,6S)-6-(dihydroxymethyl)-2,3-bis(4-fluorobenzoyl)-4,5-dihydroxyoxan-3-yl] 4-fluorobenzoate
CID 18660924
[(3R,4S,5S,6S)-6-(dihydroxymethyl)-2,3-bis(4-fluorobenzoyl)-4,5-dihydroxyoxan-3-yl] 4-fluorobenzoate
CID 18660925
2-[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3-fluoro-4,5-dihydroxy-6-methoxyoxan-2-yl]-2-hydroxy-1-phenylethanone
CID 67119987
[(2R,3S,4R,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-methoxy-3-(trifluoromethylsulfonyl)oxan-2-yl]methyl benzoate
CID 68654252
1-[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3-fluoro-4,5-dihydroxy-6-methoxyoxan-2-yl]-2-hydroxy-2-phenylethanone
CID 123799229
(2S,4aR,6R,7S,8S,8aS)-7-acetyloxy-2-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 138505824
(2S,4aR,6R,7S,8R,8aS)-7-acetyloxy-2-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 138505934

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6S)-4,5-dibenzoyl-4,5,6-trihydroxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5S,6S)-4,5-dibenzoyl-4,5,6-trihydroxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate (CID 141164578) is [(2R,3S,4S,5S,6S)-4,5-dibenzoyl-4,5,6-trihydroxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5S,6S)-4,5-dibenzoyl-4,5,6-trihydroxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5S,6S)-4,5-dibenzoyl-4,5,6-trihydroxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate is CO[C@]1(O)O[C@H](COC(=O)c2ccccc2)[C@H](OS(=O)(=O)C(F)(F)F)[C@@](O)(C(=O)c2ccccc2)[C@]1(O)C(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5S,6S)-4,5-dibenzoyl-4,5,6-trihydroxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
The InChIKey is HDJAMXFOXBABGR-JUCQVTBNSA-N. The full InChI is InChI=1S/C29H25F3O12S/c1-41-28(38)27(37,23(34)19-13-7-3-8-14-19)26(36,22(33)18-11-5-2-6-12-18)24(44-45(39,40)29(30,31)32)21(43-28)17-42-25(35)20-15-9-4-10-16-20/h2-16,21,24,36-38H,17H2,1H3/t21-,24+,26+,27-,28+/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6S)-4,5-dibenzoyl-4,5,6-trihydroxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
[(2R,3S,4S,5S,6S)-4,5-dibenzoyl-4,5,6-trihydroxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate has a molecular weight of 654.57 g/mol, XLogP of 2.00, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6S)-4,5-dibenzoyl-4,5,6-trihydroxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 141164578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).