(2R,3S)-2-naphthalen-2-yl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate

C33H33O3- — CID 22879913

IUPAC(2R,3S)-2-naphthalen-2-yl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate
SMILESO=C([O-])[C@]1(c2ccc3ccccc3c2)O[C@H]1c1ccccc1CCCCCCCCc1ccccc1
InChIInChI=1S/C33H34O3/c34-32(35)33(29-23-22-26-17-10-11-20-28(26)24-29)31(36-33)30-21-13-12-19-27(30)18-9-4-2-1-3-6-14-25-15-7-5-8-16-25/h5,7-8,10-13,15-17,19-24,31H,1-4,6,9,14,18H2,(H,34,35)/p-1/t31-,33+/m0/s1
InChIKeyKAPWQICVWCMOPE-CQTOTRCISA-M
MW477.62 g/mol
LogP6.68
Rot. Bonds12

About (2R,3S)-2-naphthalen-2-yl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate

(2R,3S)-2-naphthalen-2-yl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate (PubChem CID 22879913) has the molecular formula C33H33O3- and a molecular weight of 477.62 g/mol. Its IUPAC name is (2R,3S)-2-naphthalen-2-yl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate.

Molecular Properties

Compound Name(2R,3S)-2-naphthalen-2-yl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate
PubChem CID22879913
Molecular FormulaC33H33O3-
Molecular Weight477.62 g/mol
Exact Mass477.24
IUPAC Name(2R,3S)-2-naphthalen-2-yl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate
SMILESO=C([O-])[C@]1(c2ccc3ccccc3c2)O[C@H]1c1ccccc1CCCCCCCCc1ccccc1
InChIInChI=1S/C33H34O3/c34-32(35)33(29-23-22-26-17-10-11-20-28(26)24-29)31(36-33)30-21-13-12-19-27(30)18-9-4-2-1-3-6-14-25-15-7-5-8-16-25/h5,7-8,10-13,15-17,19-24,31H,1-4,6,9,14,18H2,(H,34,35)/p-1/t31-,33+/m0/s1
InChIKeyKAPWQICVWCMOPE-CQTOTRCISA-M
XLogP6.68
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.62
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R,3S)-2-naphthalen-2-yl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-phenyl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxamide
CID 88612734
(2R,3S)-2-(4-bromophenyl)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carbaldehyde
CID 173359680
naphthalen-2-yl (2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate
CID 54222053
phenyl-[3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone
CID 85305924
(4-bromophenyl) (2R,3S)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate
CID 54233659
(4-bromophenyl)-[(2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone
CID 54401761
10-naphthalen-2-yldecanoic acid
CID 21478009
2-(12-phenyldodecyl)phenol
CID 70505621
2-(11-naphthalen-2-ylundecyl)naphthalene
CID 86035863
potassium 15-phenylpentadecanoate
CID 23717018
(4R,5R)-2-dodecyl-2-(5-naphthalen-2-ylpentyl)-1,3-dioxolane-4,5-dicarboxylic acid
CID 139783012
[7-(5-phenylpentyl)naphthalen-1-yl]methanol
CID 54267141

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-naphthalen-2-yl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate?
The IUPAC name of (2R,3S)-2-naphthalen-2-yl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate (CID 22879913) is (2R,3S)-2-naphthalen-2-yl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate.
What is the SMILES notation for (2R,3S)-2-naphthalen-2-yl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate?
The canonical SMILES for (2R,3S)-2-naphthalen-2-yl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate is O=C([O-])[C@]1(c2ccc3ccccc3c2)O[C@H]1c1ccccc1CCCCCCCCc1ccccc1.
What is the InChIKey of (2R,3S)-2-naphthalen-2-yl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate?
The InChIKey is KAPWQICVWCMOPE-CQTOTRCISA-M. The full InChI is InChI=1S/C33H34O3/c34-32(35)33(29-23-22-26-17-10-11-20-28(26)24-29)31(36-33)30-21-13-12-19-27(30)18-9-4-2-1-3-6-14-25-15-7-5-8-16-25/h5,7-8,10-13,15-17,19-24,31H,1-4,6,9,14,18H2,(H,34,35)/p-1/t31-,33+/m0/s1.
What are the key properties of (2R,3S)-2-naphthalen-2-yl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate?
(2R,3S)-2-naphthalen-2-yl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate has a molecular weight of 477.62 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-naphthalen-2-yl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate is sourced from PubChem (CID 22879913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).