(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-[(trifluoromethylsulfonylamino)methyl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid

C26H32F3NO13S — CID 10628091

IUPAC(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-[(trifluoromethylsulfonylamino)methyl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid
SMILESC=C(CC[C@]12O[C@H](CNS(=O)(=O)C(F)(F)F)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C26H32F3NO13S/c1-13(18(41-15(3)31)14(2)11-16-7-5-4-6-8-16)9-10-23-19(32)20(33)25(43-23,22(36)37)24(38,21(34)35)17(42-23)12-30-44(39,40)26(27,28)29/h4-8,14,17-20,30,32-33,38H,1,9-12H2,2-3H3,(H,34,35)(H,36,37)/t14-,17-,18-,19-,20-,23+,24-,25+/m1/s1
InChIKeyWLBPTPLVYUBWNQ-OYIKLAANSA-N
MW655.60 g/mol
LogP0.06
Rot. Bonds13

About (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-[(trifluoromethylsulfonylamino)methyl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid

(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-[(trifluoromethylsulfonylamino)methyl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid (PubChem CID 10628091) has the molecular formula C26H32F3NO13S and a molecular weight of 655.60 g/mol. Its IUPAC name is (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-[(trifluoromethylsulfonylamino)methyl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid.

Molecular Properties

Compound Name(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-[(trifluoromethylsulfonylamino)methyl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid
PubChem CID10628091
Molecular FormulaC26H32F3NO13S
Molecular Weight655.60 g/mol
Exact Mass655.15
IUPAC Name(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-[(trifluoromethylsulfonylamino)methyl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid
SMILESC=C(CC[C@]12O[C@H](CNS(=O)(=O)C(F)(F)F)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C26H32F3NO13S/c1-13(18(41-15(3)31)14(2)11-16-7-5-4-6-8-16)9-10-23-19(32)20(33)25(43-23,22(36)37)24(38,21(34)35)17(42-23)12-30-44(39,40)26(27,28)29/h4-8,14,17-20,30,32-33,38H,1,9-12H2,2-3H3,(H,34,35)(H,36,37)/t14-,17-,18-,19-,20-,23+,24-,25+/m1/s1
InChIKeyWLBPTPLVYUBWNQ-OYIKLAANSA-N
XLogP0.06
TPSA226.22 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.60
LogP ≤ 50.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-[(trifluoromethylsulfonylamino)methyl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-[(trifluoromethylsulfonylamino)methyl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?
The IUPAC name of (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-[(trifluoromethylsulfonylamino)methyl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid (CID 10628091) is (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-[(trifluoromethylsulfonylamino)methyl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid.
What is the SMILES notation for (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-[(trifluoromethylsulfonylamino)methyl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?
The canonical SMILES for (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-[(trifluoromethylsulfonylamino)methyl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid is C=C(CC[C@]12O[C@H](CNS(=O)(=O)C(F)(F)F)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1.
What is the InChIKey of (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-[(trifluoromethylsulfonylamino)methyl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?
The InChIKey is WLBPTPLVYUBWNQ-OYIKLAANSA-N. The full InChI is InChI=1S/C26H32F3NO13S/c1-13(18(41-15(3)31)14(2)11-16-7-5-4-6-8-16)9-10-23-19(32)20(33)25(43-23,22(36)37)24(38,21(34)35)17(42-23)12-30-44(39,40)26(27,28)29/h4-8,14,17-20,30,32-33,38H,1,9-12H2,2-3H3,(H,34,35)(H,36,37)/t14-,17-,18-,19-,20-,23+,24-,25+/m1/s1.
What are the key properties of (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-[(trifluoromethylsulfonylamino)methyl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?
(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-[(trifluoromethylsulfonylamino)methyl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid has a molecular weight of 655.60 g/mol, XLogP of 0.06, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-[(trifluoromethylsulfonylamino)methyl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid is sourced from PubChem (CID 10628091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).