[(3R,4R,5R,6R)-4,5,6-tribenzoyloxy-7-(oxan-2-yloxy)heptan-3-yl] benzoate

C40H40O10 — CID 90294852

IUPAC[(3R,4R,5R,6R)-4,5,6-tribenzoyloxy-7-(oxan-2-yloxy)heptan-3-yl] benzoate
SMILESCC[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](COC1CCCCO1)OC(=O)c1ccccc1
InChIInChI=1S/C40H40O10/c1-2-32(47-37(41)28-17-7-3-8-18-28)35(49-39(43)30-21-11-5-12-22-30)36(50-40(44)31-23-13-6-14-24-31)33(27-46-34-25-15-16-26-45-34)48-38(42)29-19-9-4-10-20-29/h3-14,17-24,32-36H,2,15-16,25-27H2,1H3/t32-,33-,34?,35-,36-/m1/s1
InChIKeySCHDPVIGVFZTGW-CNQPLCCCSA-N
MW680.75 g/mol
LogP6.84
Rot. Bonds15

About [(3R,4R,5R,6R)-4,5,6-tribenzoyloxy-7-(oxan-2-yloxy)heptan-3-yl] benzoate

[(3R,4R,5R,6R)-4,5,6-tribenzoyloxy-7-(oxan-2-yloxy)heptan-3-yl] benzoate (PubChem CID 90294852) has the molecular formula C40H40O10 and a molecular weight of 680.75 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-4,5,6-tribenzoyloxy-7-(oxan-2-yloxy)heptan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-4,5,6-tribenzoyloxy-7-(oxan-2-yloxy)heptan-3-yl] benzoate
PubChem CID90294852
Molecular FormulaC40H40O10
Molecular Weight680.75 g/mol
Exact Mass680.26
IUPAC Name[(3R,4R,5R,6R)-4,5,6-tribenzoyloxy-7-(oxan-2-yloxy)heptan-3-yl] benzoate
SMILESCC[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](COC1CCCCO1)OC(=O)c1ccccc1
InChIInChI=1S/C40H40O10/c1-2-32(47-37(41)28-17-7-3-8-18-28)35(49-39(43)30-21-11-5-12-22-30)36(50-40(44)31-23-13-6-14-24-31)33(27-46-34-25-15-16-26-45-34)48-38(42)29-19-9-4-10-20-29/h3-14,17-24,32-36H,2,15-16,25-27H2,1H3/t32-,33-,34?,35-,36-/m1/s1
InChIKeySCHDPVIGVFZTGW-CNQPLCCCSA-N
XLogP6.84
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.75
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,4R,5R,6R)-4,5,6-tribenzoyloxy-7-(oxan-2-yloxy)heptan-3-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

8-(oxan-2-yloxy)octyl benzoate
CID 11551737
[1-(oxan-2-yloxy)-3-phenoxypropan-2-yl] acetate
CID 91428656
[(2R)-1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 3-oxobutanoate
CID 46854835
[3-(2-methylimidazol-1-yl)-1-(oxan-2-yloxy)butan-2-yl] 4-iodobenzoate
CID 68996571
2-methyl-2-(oxan-2-yloxy)-1-phenylpropan-1-one
CID 22163386
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
(1R,2R)-2-amino-3-(oxan-2-yloxy)-1-phenylpropan-1-ol
CID 14199162
tert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate
CID 7157076
[(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate
CID 90294860
2-(3-phenylprop-2-ynoxy)oxane
CID 11665682
(5-benzoyloxy-6-ethyloctan-4-yl) benzoate
CID 141207306

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-4,5,6-tribenzoyloxy-7-(oxan-2-yloxy)heptan-3-yl] benzoate?
The IUPAC name of [(3R,4R,5R,6R)-4,5,6-tribenzoyloxy-7-(oxan-2-yloxy)heptan-3-yl] benzoate (CID 90294852) is [(3R,4R,5R,6R)-4,5,6-tribenzoyloxy-7-(oxan-2-yloxy)heptan-3-yl] benzoate.
What is the SMILES notation for [(3R,4R,5R,6R)-4,5,6-tribenzoyloxy-7-(oxan-2-yloxy)heptan-3-yl] benzoate?
The canonical SMILES for [(3R,4R,5R,6R)-4,5,6-tribenzoyloxy-7-(oxan-2-yloxy)heptan-3-yl] benzoate is CC[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](COC1CCCCO1)OC(=O)c1ccccc1.
What is the InChIKey of [(3R,4R,5R,6R)-4,5,6-tribenzoyloxy-7-(oxan-2-yloxy)heptan-3-yl] benzoate?
The InChIKey is SCHDPVIGVFZTGW-CNQPLCCCSA-N. The full InChI is InChI=1S/C40H40O10/c1-2-32(47-37(41)28-17-7-3-8-18-28)35(49-39(43)30-21-11-5-12-22-30)36(50-40(44)31-23-13-6-14-24-31)33(27-46-34-25-15-16-26-45-34)48-38(42)29-19-9-4-10-20-29/h3-14,17-24,32-36H,2,15-16,25-27H2,1H3/t32-,33-,34?,35-,36-/m1/s1.
What are the key properties of [(3R,4R,5R,6R)-4,5,6-tribenzoyloxy-7-(oxan-2-yloxy)heptan-3-yl] benzoate?
[(3R,4R,5R,6R)-4,5,6-tribenzoyloxy-7-(oxan-2-yloxy)heptan-3-yl] benzoate has a molecular weight of 680.75 g/mol, XLogP of 6.84, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R)-4,5,6-tribenzoyloxy-7-(oxan-2-yloxy)heptan-3-yl] benzoate is sourced from PubChem (CID 90294852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).