[(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-[(E)-6-oxododec-2-enyl]oxolan-3-yl]methyl benzoate

C38H41NO8 — CID 134971222

IUPAC[(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-[(E)-6-oxododec-2-enyl]oxolan-3-yl]methyl benzoate
SMILESCCCCCCC(=O)CC/C=C/C[C@H]1OC(=O)[C@@](COC(=O)c2ccccc2)(NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C38H41NO8/c1-2-3-4-15-24-31(40)25-16-8-17-26-32-33(47-36(43)30-22-13-7-14-23-30)38(37(44)46-32,39-34(41)28-18-9-5-10-19-28)27-45-35(42)29-20-11-6-12-21-29/h5-14,17-23,32-33H,2-4,15-16,24-27H2,1H3,(H,39,41)/b17-8+/t32-,33+,38+/m1/s1
InChIKeyAWVOZRYSPSBXIY-FDJNHJQGSA-N
MW639.75 g/mol
LogP6.43
Rot. Bonds17

About [(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-[(E)-6-oxododec-2-enyl]oxolan-3-yl]methyl benzoate

[(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-[(E)-6-oxododec-2-enyl]oxolan-3-yl]methyl benzoate (PubChem CID 134971222) has the molecular formula C38H41NO8 and a molecular weight of 639.75 g/mol. Its IUPAC name is [(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-[(E)-6-oxododec-2-enyl]oxolan-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-[(E)-6-oxododec-2-enyl]oxolan-3-yl]methyl benzoate
PubChem CID134971222
Molecular FormulaC38H41NO8
Molecular Weight639.75 g/mol
Exact Mass639.28
IUPAC Name[(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-[(E)-6-oxododec-2-enyl]oxolan-3-yl]methyl benzoate
SMILESCCCCCCC(=O)CC/C=C/C[C@H]1OC(=O)[C@@](COC(=O)c2ccccc2)(NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C38H41NO8/c1-2-3-4-15-24-31(40)25-16-8-17-26-32-33(47-36(43)30-22-13-7-14-23-30)38(37(44)46-32,39-34(41)28-18-9-5-10-19-28)27-45-35(42)29-20-11-6-12-21-29/h5-14,17-23,32-33H,2-4,15-16,24-27H2,1H3,(H,39,41)/b17-8+/t32-,33+,38+/m1/s1
InChIKeyAWVOZRYSPSBXIY-FDJNHJQGSA-N
XLogP6.43
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.75
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-[(E)-6-oxododec-2-enyl]oxolan-3-yl]methyl benzoate?
The IUPAC name of [(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-[(E)-6-oxododec-2-enyl]oxolan-3-yl]methyl benzoate (CID 134971222) is [(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-[(E)-6-oxododec-2-enyl]oxolan-3-yl]methyl benzoate.
What is the SMILES notation for [(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-[(E)-6-oxododec-2-enyl]oxolan-3-yl]methyl benzoate?
The canonical SMILES for [(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-[(E)-6-oxododec-2-enyl]oxolan-3-yl]methyl benzoate is CCCCCCC(=O)CC/C=C/C[C@H]1OC(=O)[C@@](COC(=O)c2ccccc2)(NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-[(E)-6-oxododec-2-enyl]oxolan-3-yl]methyl benzoate?
The InChIKey is AWVOZRYSPSBXIY-FDJNHJQGSA-N. The full InChI is InChI=1S/C38H41NO8/c1-2-3-4-15-24-31(40)25-16-8-17-26-32-33(47-36(43)30-22-13-7-14-23-30)38(37(44)46-32,39-34(41)28-18-9-5-10-19-28)27-45-35(42)29-20-11-6-12-21-29/h5-14,17-23,32-33H,2-4,15-16,24-27H2,1H3,(H,39,41)/b17-8+/t32-,33+,38+/m1/s1.
What are the key properties of [(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-[(E)-6-oxododec-2-enyl]oxolan-3-yl]methyl benzoate?
[(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-[(E)-6-oxododec-2-enyl]oxolan-3-yl]methyl benzoate has a molecular weight of 639.75 g/mol, XLogP of 6.43, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-3-benzamido-4-benzoyloxy-2-oxo-5-[(E)-6-oxododec-2-enyl]oxolan-3-yl]methyl benzoate is sourced from PubChem (CID 134971222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).