[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl benzoate

C44H44O10 — CID 10485103

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl benzoate
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](O[C@@H]1O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]1OC(=O)c1ccccc1)C2
InChIInChI=1S/C44H44O10/c1-43(2)32-24-25-44(43,3)34(26-32)51-42-37(54-41(48)31-22-14-7-15-23-31)36(53-40(47)30-20-12-6-13-21-30)35(52-39(46)29-18-10-5-11-19-29)33(50-42)27-49-38(45)28-16-8-4-9-17-28/h4-23,32-37,42H,24-27H2,1-3H3/t32-,33+,34+,35+,36-,37+,42-,44+/m0/s1
InChIKeyRNUQNQJYAQIKPL-BCXOIKPLSA-N
MW732.83 g/mol
LogP7.48
Rot. Bonds11

About [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl benzoate (PubChem CID 10485103) has the molecular formula C44H44O10 and a molecular weight of 732.83 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl benzoate
PubChem CID10485103
Molecular FormulaC44H44O10
Molecular Weight732.83 g/mol
Exact Mass732.29
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl benzoate
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](O[C@@H]1O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]1OC(=O)c1ccccc1)C2
InChIInChI=1S/C44H44O10/c1-43(2)32-24-25-44(43,3)34(26-32)51-42-37(54-41(48)31-22-14-7-15-23-31)36(53-40(47)30-20-12-6-13-21-30)35(52-39(46)29-18-10-5-11-19-29)33(50-42)27-49-38(45)28-16-8-4-9-17-28/h4-23,32-37,42H,24-27H2,1-3H3/t32-,33+,34+,35+,36-,37+,42-,44+/m0/s1
InChIKeyRNUQNQJYAQIKPL-BCXOIKPLSA-N
XLogP7.48
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.83
LogP ≤ 57.48
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-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl 4-bromobenzoate
CID 10034057
[(2R,3R,4S,5R,6S)-4,5,6-tribenzoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 87439957
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl benzoate
CID 101058551
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl benzoate (CID 10485103) is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl benzoate is CC1(C)[C@H]2CC[C@]1(C)[C@H](O[C@@H]1O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]1OC(=O)c1ccccc1)C2.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl benzoate?
The InChIKey is RNUQNQJYAQIKPL-BCXOIKPLSA-N. The full InChI is InChI=1S/C44H44O10/c1-43(2)32-24-25-44(43,3)34(26-32)51-42-37(54-41(48)31-22-14-7-15-23-31)36(53-40(47)30-20-12-6-13-21-30)35(52-39(46)29-18-10-5-11-19-29)33(50-42)27-49-38(45)28-16-8-4-9-17-28/h4-23,32-37,42H,24-27H2,1-3H3/t32-,33+,34+,35+,36-,37+,42-,44+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl benzoate?
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl benzoate has a molecular weight of 732.83 g/mol, XLogP of 7.48, 11 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-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 10485103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).