[(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate

C37H40N2O9 — CID 158886401

IUPAC[(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate
SMILESC=C(C)C(=C)[C@@H](C[C@@H]1O[C@H](C[C@@H](CC)OC(=O)c2ccccc2)[C@H](C)[C@H]1Cc1ccccc1)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C37H40N2O9/c1-6-31(46-36(40)27-15-11-8-12-16-27)21-33-25(5)32(17-26-13-9-7-10-14-26)35(47-33)22-34(24(4)23(2)3)48-37(41)28-18-29(38(42)43)20-30(19-28)39(44)45/h7-16,18-20,25,31-35H,2,4,6,17,21-22H2,1,3,5H3/t25-,31-,32-,33-,34-,35+/m1/s1
InChIKeyUICBPECCSLETEP-AVGIJNQDSA-N
MW656.73 g/mol
LogP7.84
Rot. Bonds15

About [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate

[(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate (PubChem CID 158886401) has the molecular formula C37H40N2O9 and a molecular weight of 656.73 g/mol. Its IUPAC name is [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate
PubChem CID158886401
Molecular FormulaC37H40N2O9
Molecular Weight656.73 g/mol
Exact Mass656.27
IUPAC Name[(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate
SMILESC=C(C)C(=C)[C@@H](C[C@@H]1O[C@H](C[C@@H](CC)OC(=O)c2ccccc2)[C@H](C)[C@H]1Cc1ccccc1)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C37H40N2O9/c1-6-31(46-36(40)27-15-11-8-12-16-27)21-33-25(5)32(17-26-13-9-7-10-14-26)35(47-33)22-34(24(4)23(2)3)48-37(41)28-18-29(38(42)43)20-30(19-28)39(44)45/h7-16,18-20,25,31-35H,2,4,6,17,21-22H2,1,3,5H3/t25-,31-,32-,33-,34-,35+/m1/s1
InChIKeyUICBPECCSLETEP-AVGIJNQDSA-N
XLogP7.84
TPSA148.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate?
The IUPAC name of [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate (CID 158886401) is [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate?
The canonical SMILES for [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate is C=C(C)C(=C)[C@@H](C[C@@H]1O[C@H](C[C@@H](CC)OC(=O)c2ccccc2)[C@H](C)[C@H]1Cc1ccccc1)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate?
The InChIKey is UICBPECCSLETEP-AVGIJNQDSA-N. The full InChI is InChI=1S/C37H40N2O9/c1-6-31(46-36(40)27-15-11-8-12-16-27)21-33-25(5)32(17-26-13-9-7-10-14-26)35(47-33)22-34(24(4)23(2)3)48-37(41)28-18-29(38(42)43)20-30(19-28)39(44)45/h7-16,18-20,25,31-35H,2,4,6,17,21-22H2,1,3,5H3/t25-,31-,32-,33-,34-,35+/m1/s1.
What are the key properties of [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate?
[(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate has a molecular weight of 656.73 g/mol, XLogP of 7.84, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 158886401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).