(2R,3S,4S,5R)-3,7-dibenzyl-2-hydroxy-4-methyl-5-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-oxepino[2,3-c]pyrrol-8-one

C30H31NO3 — CID 163677831

IUPAC(2R,3S,4S,5R)-3,7-dibenzyl-2-hydroxy-4-methyl-5-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-oxepino[2,3-c]pyrrol-8-one
SMILESCc1ccc([C@@H]2C3=C(O[C@@H](O)[C@@H](Cc4ccccc4)[C@H]2C)C(=O)N(Cc2ccccc2)C3)cc1
InChIInChI=1S/C30H31NO3/c1-20-13-15-24(16-14-20)27-21(2)25(17-22-9-5-3-6-10-22)30(33)34-28-26(27)19-31(29(28)32)18-23-11-7-4-8-12-23/h3-16,21,25,27,30,33H,17-19H2,1-2H3/t21-,25+,27-,30-/m1/s1
InChIKeyJIGGZTMSBSHDBG-NQFGZBMSSA-N
MW453.58 g/mol
LogP5.22
Rot. Bonds5

About (2R,3S,4S,5R)-3,7-dibenzyl-2-hydroxy-4-methyl-5-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-oxepino[2,3-c]pyrrol-8-one

(2R,3S,4S,5R)-3,7-dibenzyl-2-hydroxy-4-methyl-5-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-oxepino[2,3-c]pyrrol-8-one (PubChem CID 163677831) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3,7-dibenzyl-2-hydroxy-4-methyl-5-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-oxepino[2,3-c]pyrrol-8-one.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3,7-dibenzyl-2-hydroxy-4-methyl-5-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-oxepino[2,3-c]pyrrol-8-one
PubChem CID163677831
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Name(2R,3S,4S,5R)-3,7-dibenzyl-2-hydroxy-4-methyl-5-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-oxepino[2,3-c]pyrrol-8-one
SMILESCc1ccc([C@@H]2C3=C(O[C@@H](O)[C@@H](Cc4ccccc4)[C@H]2C)C(=O)N(Cc2ccccc2)C3)cc1
InChIInChI=1S/C30H31NO3/c1-20-13-15-24(16-14-20)27-21(2)25(17-22-9-5-3-6-10-22)30(33)34-28-26(27)19-31(29(28)32)18-23-11-7-4-8-12-23/h3-16,21,25,27,30,33H,17-19H2,1-2H3/t21-,25+,27-,30-/m1/s1
InChIKeyJIGGZTMSBSHDBG-NQFGZBMSSA-N
XLogP5.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3S,4S,5R)-3,7-dibenzyl-2-hydroxy-4-methyl-5-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-oxepino[2,3-c]pyrrol-8-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3,7-dibenzyl-2-hydroxy-4-methyl-5-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-oxepino[2,3-c]pyrrol-8-one?
The IUPAC name of (2R,3S,4S,5R)-3,7-dibenzyl-2-hydroxy-4-methyl-5-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-oxepino[2,3-c]pyrrol-8-one (CID 163677831) is (2R,3S,4S,5R)-3,7-dibenzyl-2-hydroxy-4-methyl-5-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-oxepino[2,3-c]pyrrol-8-one.
What is the SMILES notation for (2R,3S,4S,5R)-3,7-dibenzyl-2-hydroxy-4-methyl-5-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-oxepino[2,3-c]pyrrol-8-one?
The canonical SMILES for (2R,3S,4S,5R)-3,7-dibenzyl-2-hydroxy-4-methyl-5-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-oxepino[2,3-c]pyrrol-8-one is Cc1ccc([C@@H]2C3=C(O[C@@H](O)[C@@H](Cc4ccccc4)[C@H]2C)C(=O)N(Cc2ccccc2)C3)cc1.
What is the InChIKey of (2R,3S,4S,5R)-3,7-dibenzyl-2-hydroxy-4-methyl-5-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-oxepino[2,3-c]pyrrol-8-one?
The InChIKey is JIGGZTMSBSHDBG-NQFGZBMSSA-N. The full InChI is InChI=1S/C30H31NO3/c1-20-13-15-24(16-14-20)27-21(2)25(17-22-9-5-3-6-10-22)30(33)34-28-26(27)19-31(29(28)32)18-23-11-7-4-8-12-23/h3-16,21,25,27,30,33H,17-19H2,1-2H3/t21-,25+,27-,30-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-3,7-dibenzyl-2-hydroxy-4-methyl-5-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-oxepino[2,3-c]pyrrol-8-one?
(2R,3S,4S,5R)-3,7-dibenzyl-2-hydroxy-4-methyl-5-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-oxepino[2,3-c]pyrrol-8-one has a molecular weight of 453.58 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3,7-dibenzyl-2-hydroxy-4-methyl-5-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-oxepino[2,3-c]pyrrol-8-one is sourced from PubChem (CID 163677831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).