[(1S,3R,4R,5R)-3,4-dihydroxy-1-methoxycarbonyl-5-methylsulfonyloxycyclohexyl] benzoate

C16H20O9S — CID 10691671

IUPAC[(1S,3R,4R,5R)-3,4-dihydroxy-1-methoxycarbonyl-5-methylsulfonyloxycyclohexyl] benzoate
SMILESCOC(=O)[C@]1(OC(=O)c2ccccc2)C[C@@H](O)[C@@H](O)[C@H](OS(C)(=O)=O)C1
InChIInChI=1S/C16H20O9S/c1-23-15(20)16(24-14(19)10-6-4-3-5-7-10)8-11(17)13(18)12(9-16)25-26(2,21)22/h3-7,11-13,17-18H,8-9H2,1-2H3/t11-,12-,13-,16+/m1/s1
InChIKeyKFCWDMUGFCTHGJ-JXFSHQFZSA-N
MW388.39 g/mol
LogP-0.38
Rot. Bonds5

About [(1S,3R,4R,5R)-3,4-dihydroxy-1-methoxycarbonyl-5-methylsulfonyloxycyclohexyl] benzoate

[(1S,3R,4R,5R)-3,4-dihydroxy-1-methoxycarbonyl-5-methylsulfonyloxycyclohexyl] benzoate (PubChem CID 10691671) has the molecular formula C16H20O9S and a molecular weight of 388.39 g/mol. Its IUPAC name is [(1S,3R,4R,5R)-3,4-dihydroxy-1-methoxycarbonyl-5-methylsulfonyloxycyclohexyl] benzoate.

Molecular Properties

Compound Name[(1S,3R,4R,5R)-3,4-dihydroxy-1-methoxycarbonyl-5-methylsulfonyloxycyclohexyl] benzoate
PubChem CID10691671
Molecular FormulaC16H20O9S
Molecular Weight388.39 g/mol
Exact Mass388.08
IUPAC Name[(1S,3R,4R,5R)-3,4-dihydroxy-1-methoxycarbonyl-5-methylsulfonyloxycyclohexyl] benzoate
SMILESCOC(=O)[C@]1(OC(=O)c2ccccc2)C[C@@H](O)[C@@H](O)[C@H](OS(C)(=O)=O)C1
InChIInChI=1S/C16H20O9S/c1-23-15(20)16(24-14(19)10-6-4-3-5-7-10)8-11(17)13(18)12(9-16)25-26(2,21)22/h3-7,11-13,17-18H,8-9H2,1-2H3/t11-,12-,13-,16+/m1/s1
InChIKeyKFCWDMUGFCTHGJ-JXFSHQFZSA-N
XLogP-0.38
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,3R,4S,5R)-3-(dibenzylamino)-4,5-dihydroxy-1-methoxycarbonylcyclohexyl] benzoate
CID 10838747
methyl 4-benzoyloxy-1,2,2,6,6-pentamethylpiperidine-4-carboxylate
CID 5282357
[(3S,4R,6S)-4-methylsulfonyloxy-6-phenyl-6-sulfanyloxan-3-yl] benzoate
CID 131740616
[(3R,5R,6S)-3,5-dibenzoyloxy-2,6-dimethyl-4-methylsulfonyloxycyclohexyl] benzoate
CID 159037997
methyl (3aR,5S,7R,7aR)-7-benzoyloxy-5-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 171983555
[(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 101172944
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate
CID 101098066
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
1-benzoyloxycyclopropane-1-carboxylic acid
CID 170565634
methyl (1S,2S,4S)-1-benzamido-2-methoxy-4-methylsulfonyloxycyclohexane-1-carboxylate
CID 101179981

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,5R)-3,4-dihydroxy-1-methoxycarbonyl-5-methylsulfonyloxycyclohexyl] benzoate?
The IUPAC name of [(1S,3R,4R,5R)-3,4-dihydroxy-1-methoxycarbonyl-5-methylsulfonyloxycyclohexyl] benzoate (CID 10691671) is [(1S,3R,4R,5R)-3,4-dihydroxy-1-methoxycarbonyl-5-methylsulfonyloxycyclohexyl] benzoate.
What is the SMILES notation for [(1S,3R,4R,5R)-3,4-dihydroxy-1-methoxycarbonyl-5-methylsulfonyloxycyclohexyl] benzoate?
The canonical SMILES for [(1S,3R,4R,5R)-3,4-dihydroxy-1-methoxycarbonyl-5-methylsulfonyloxycyclohexyl] benzoate is COC(=O)[C@]1(OC(=O)c2ccccc2)C[C@@H](O)[C@@H](O)[C@H](OS(C)(=O)=O)C1.
What is the InChIKey of [(1S,3R,4R,5R)-3,4-dihydroxy-1-methoxycarbonyl-5-methylsulfonyloxycyclohexyl] benzoate?
The InChIKey is KFCWDMUGFCTHGJ-JXFSHQFZSA-N. The full InChI is InChI=1S/C16H20O9S/c1-23-15(20)16(24-14(19)10-6-4-3-5-7-10)8-11(17)13(18)12(9-16)25-26(2,21)22/h3-7,11-13,17-18H,8-9H2,1-2H3/t11-,12-,13-,16+/m1/s1.
What are the key properties of [(1S,3R,4R,5R)-3,4-dihydroxy-1-methoxycarbonyl-5-methylsulfonyloxycyclohexyl] benzoate?
[(1S,3R,4R,5R)-3,4-dihydroxy-1-methoxycarbonyl-5-methylsulfonyloxycyclohexyl] benzoate has a molecular weight of 388.39 g/mol, XLogP of -0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R,5R)-3,4-dihydroxy-1-methoxycarbonyl-5-methylsulfonyloxycyclohexyl] benzoate is sourced from PubChem (CID 10691671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).