[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl benzoate

C44H46O10 — CID 10259398

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl benzoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C44H46O10/c1-28(2)34-25-24-29(3)26-35(34)50-44-39(54-43(48)33-22-14-7-15-23-33)38(53-42(47)32-20-12-6-13-21-32)37(52-41(46)31-18-10-5-11-19-31)36(51-44)27-49-40(45)30-16-8-4-9-17-30/h4-23,28-29,34-39,44H,24-27H2,1-3H3/t29-,34+,35+,36+,37+,38-,39+,44+/m0/s1
InChIKeyPGVGKTOVAJXXEY-ICLNDRTOSA-N
MW734.84 g/mol
LogP7.72
Rot. Bonds12

About [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl benzoate (PubChem CID 10259398) has the molecular formula C44H46O10 and a molecular weight of 734.84 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl benzoate
PubChem CID10259398
Molecular FormulaC44H46O10
Molecular Weight734.84 g/mol
Exact Mass734.31
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl benzoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C44H46O10/c1-28(2)34-25-24-29(3)26-35(34)50-44-39(54-43(48)33-22-14-7-15-23-33)38(53-42(47)32-20-12-6-13-21-32)37(52-41(46)31-18-10-5-11-19-31)36(51-44)27-49-40(45)30-16-8-4-9-17-30/h4-23,28-29,34-39,44H,24-27H2,1-3H3/t29-,34+,35+,36+,37+,38-,39+,44+/m0/s1
InChIKeyPGVGKTOVAJXXEY-ICLNDRTOSA-N
XLogP7.72
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.84
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl benzoate (CID 10259398) is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl benzoate is CC(C)[C@H]1CC[C@H](C)C[C@H]1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl benzoate?
The InChIKey is PGVGKTOVAJXXEY-ICLNDRTOSA-N. The full InChI is InChI=1S/C44H46O10/c1-28(2)34-25-24-29(3)26-35(34)50-44-39(54-43(48)33-22-14-7-15-23-33)38(53-42(47)32-20-12-6-13-21-32)37(52-41(46)31-18-10-5-11-19-31)36(51-44)27-49-40(45)30-16-8-4-9-17-30/h4-23,28-29,34-39,44H,24-27H2,1-3H3/t29-,34+,35+,36+,37+,38-,39+,44+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl benzoate?
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 734.84 g/mol, XLogP of 7.72, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 10259398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).