[(3R,5R,6S)-3,5-dibenzoyloxy-2,6-dimethyl-4-methylsulfonyloxycyclohexyl] benzoate

C30H30O9S — CID 159037997

IUPAC[(3R,5R,6S)-3,5-dibenzoyloxy-2,6-dimethyl-4-methylsulfonyloxycyclohexyl] benzoate
SMILESCC1C(OC(=O)c2ccccc2)C(C)[C@@H](OC(=O)c2ccccc2)C(OS(C)(=O)=O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C30H30O9S/c1-19-24(36-28(31)21-13-7-4-8-14-21)20(2)26(38-30(33)23-17-11-6-12-18-23)27(39-40(3,34)35)25(19)37-29(32)22-15-9-5-10-16-22/h4-20,24-27H,1-3H3/t19?,20?,24?,25-,26-,27?/m1/s1
InChIKeyMLENWSQIYUERHS-JVBAERIFSA-N
MW566.63 g/mol
LogP4.29
Rot. Bonds8

About [(3R,5R,6S)-3,5-dibenzoyloxy-2,6-dimethyl-4-methylsulfonyloxycyclohexyl] benzoate

[(3R,5R,6S)-3,5-dibenzoyloxy-2,6-dimethyl-4-methylsulfonyloxycyclohexyl] benzoate (PubChem CID 159037997) has the molecular formula C30H30O9S and a molecular weight of 566.63 g/mol. Its IUPAC name is [(3R,5R,6S)-3,5-dibenzoyloxy-2,6-dimethyl-4-methylsulfonyloxycyclohexyl] benzoate.

Molecular Properties

Compound Name[(3R,5R,6S)-3,5-dibenzoyloxy-2,6-dimethyl-4-methylsulfonyloxycyclohexyl] benzoate
PubChem CID159037997
Molecular FormulaC30H30O9S
Molecular Weight566.63 g/mol
Exact Mass566.16
IUPAC Name[(3R,5R,6S)-3,5-dibenzoyloxy-2,6-dimethyl-4-methylsulfonyloxycyclohexyl] benzoate
SMILESCC1C(OC(=O)c2ccccc2)C(C)[C@@H](OC(=O)c2ccccc2)C(OS(C)(=O)=O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C30H30O9S/c1-19-24(36-28(31)21-13-7-4-8-14-21)20(2)26(38-30(33)23-17-11-6-12-18-23)27(39-40(3,34)35)25(19)37-29(32)22-15-9-5-10-16-22/h4-20,24-27H,1-3H3/t19?,20?,24?,25-,26-,27?/m1/s1
InChIKeyMLENWSQIYUERHS-JVBAERIFSA-N
XLogP4.29
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.63
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3R,5R,6S)-3,5-dibenzoyloxy-2,6-dimethyl-4-methylsulfonyloxycyclohexyl] benzoate with MolForge

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Related Compounds

[(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 101172944
[(1R,3S,5S,6S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 10994547
[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[(1R,6S,8R)-8-hydroxy-9-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 146209562
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(3S,4R,6S)-4-methylsulfonyloxy-6-phenyl-6-sulfanyloxan-3-yl] benzoate
CID 131740616
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,6S)-3,5-dibenzoyloxy-2,6-dimethyl-4-methylsulfonyloxycyclohexyl] benzoate?
The IUPAC name of [(3R,5R,6S)-3,5-dibenzoyloxy-2,6-dimethyl-4-methylsulfonyloxycyclohexyl] benzoate (CID 159037997) is [(3R,5R,6S)-3,5-dibenzoyloxy-2,6-dimethyl-4-methylsulfonyloxycyclohexyl] benzoate.
What is the SMILES notation for [(3R,5R,6S)-3,5-dibenzoyloxy-2,6-dimethyl-4-methylsulfonyloxycyclohexyl] benzoate?
The canonical SMILES for [(3R,5R,6S)-3,5-dibenzoyloxy-2,6-dimethyl-4-methylsulfonyloxycyclohexyl] benzoate is CC1C(OC(=O)c2ccccc2)C(C)[C@@H](OC(=O)c2ccccc2)C(OS(C)(=O)=O)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,5R,6S)-3,5-dibenzoyloxy-2,6-dimethyl-4-methylsulfonyloxycyclohexyl] benzoate?
The InChIKey is MLENWSQIYUERHS-JVBAERIFSA-N. The full InChI is InChI=1S/C30H30O9S/c1-19-24(36-28(31)21-13-7-4-8-14-21)20(2)26(38-30(33)23-17-11-6-12-18-23)27(39-40(3,34)35)25(19)37-29(32)22-15-9-5-10-16-22/h4-20,24-27H,1-3H3/t19?,20?,24?,25-,26-,27?/m1/s1.
What are the key properties of [(3R,5R,6S)-3,5-dibenzoyloxy-2,6-dimethyl-4-methylsulfonyloxycyclohexyl] benzoate?
[(3R,5R,6S)-3,5-dibenzoyloxy-2,6-dimethyl-4-methylsulfonyloxycyclohexyl] benzoate has a molecular weight of 566.63 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,6S)-3,5-dibenzoyloxy-2,6-dimethyl-4-methylsulfonyloxycyclohexyl] benzoate is sourced from PubChem (CID 159037997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).