methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxy-6-methylsulfonyloxane-2-carboxylate

C29H26O12S — CID 90799924

IUPACmethyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxy-6-methylsulfonyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@](O)(S(C)(=O)=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H26O12S/c1-37-28(33)23-21(38-25(30)18-12-6-3-7-13-18)22(39-26(31)19-14-8-4-9-15-19)24(29(34,41-23)42(2,35)36)40-27(32)20-16-10-5-11-17-20/h3-17,21-24,34H,1-2H3/t21-,22-,23-,24+,29+/m0/s1
InChIKeyQKIATOWNUYIYQZ-LDJGUTQZSA-N
MW598.58 g/mol
LogP1.93
Rot. Bonds8

About methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxy-6-methylsulfonyloxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxy-6-methylsulfonyloxane-2-carboxylate (PubChem CID 90799924) has the molecular formula C29H26O12S and a molecular weight of 598.58 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxy-6-methylsulfonyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxy-6-methylsulfonyloxane-2-carboxylate
PubChem CID90799924
Molecular FormulaC29H26O12S
Molecular Weight598.58 g/mol
Exact Mass598.11
IUPAC Namemethyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxy-6-methylsulfonyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@](O)(S(C)(=O)=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H26O12S/c1-37-28(33)23-21(38-25(30)18-12-6-3-7-13-18)22(39-26(31)19-14-8-4-9-15-19)24(29(34,41-23)42(2,35)36)40-27(32)20-16-10-5-11-17-20/h3-17,21-24,34H,1-2H3/t21-,22-,23-,24+,29+/m0/s1
InChIKeyQKIATOWNUYIYQZ-LDJGUTQZSA-N
XLogP1.93
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.58
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxy-6-methylsulfonyloxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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[(2R,3S,4R,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-methoxy-3-(trifluoromethylsulfonyl)oxan-2-yl]methyl benzoate
CID 68654252
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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxy-6-methylsulfonyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxy-6-methylsulfonyloxane-2-carboxylate (CID 90799924) is methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxy-6-methylsulfonyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxy-6-methylsulfonyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxy-6-methylsulfonyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@](O)(S(C)(=O)=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxy-6-methylsulfonyloxane-2-carboxylate?
The InChIKey is QKIATOWNUYIYQZ-LDJGUTQZSA-N. The full InChI is InChI=1S/C29H26O12S/c1-37-28(33)23-21(38-25(30)18-12-6-3-7-13-18)22(39-26(31)19-14-8-4-9-15-19)24(29(34,41-23)42(2,35)36)40-27(32)20-16-10-5-11-17-20/h3-17,21-24,34H,1-2H3/t21-,22-,23-,24+,29+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxy-6-methylsulfonyloxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxy-6-methylsulfonyloxane-2-carboxylate has a molecular weight of 598.58 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxy-6-methylsulfonyloxane-2-carboxylate is sourced from PubChem (CID 90799924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).