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

C33H34O3 — CID 54222053

IUPACnaphthalen-2-yl (2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate
SMILESO=C(Oc1ccc2ccccc2c1)[C@H]1O[C@@H]1c1ccccc1CCCCCCCCc1ccccc1
InChIInChI=1S/C33H34O3/c34-33(35-29-23-22-26-17-10-11-20-28(26)24-29)32-31(36-32)30-21-13-12-19-27(30)18-9-4-2-1-3-6-14-25-15-7-5-8-16-25/h5,7-8,10-13,15-17,19-24,31-32H,1-4,6,9,14,18H2/t31-,32+/m1/s1
InChIKeyQDHBJSHCQYEIOJ-ZWXJPIIXSA-N
MW478.63 g/mol
LogP8.01
Rot. Bonds12

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

naphthalen-2-yl (2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate (PubChem CID 54222053) has the molecular formula C33H34O3 and a molecular weight of 478.63 g/mol. Its IUPAC name is naphthalen-2-yl (2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namenaphthalen-2-yl (2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate
PubChem CID54222053
Molecular FormulaC33H34O3
Molecular Weight478.63 g/mol
Exact Mass478.25
IUPAC Namenaphthalen-2-yl (2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate
SMILESO=C(Oc1ccc2ccccc2c1)[C@H]1O[C@@H]1c1ccccc1CCCCCCCCc1ccccc1
InChIInChI=1S/C33H34O3/c34-33(35-29-23-22-26-17-10-11-20-28(26)24-29)32-31(36-32)30-21-13-12-19-27(30)18-9-4-2-1-3-6-14-25-15-7-5-8-16-25/h5,7-8,10-13,15-17,19-24,31-32H,1-4,6,9,14,18H2/t31-,32+/m1/s1
InChIKeyQDHBJSHCQYEIOJ-ZWXJPIIXSA-N
XLogP8.01
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl) (2R,3S)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate
CID 54233659
phenyl-[3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone
CID 85305924
naphthalen-2-yl (2R,3S)-3-(2-dodecan-2-ylphenyl)oxirane-2-carboxylate
CID 22843773
(4-bromophenyl)-[(2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone
CID 54401761
(2R,3S)-2-naphthalen-2-yl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate
CID 22879913
2-(3-phenylpropoxy)naphthalene
CID 13432986
2-(12-phenyldodecyl)phenol
CID 70505621
naphthalen-2-yl cyclopropanecarboxylate
CID 532295
naphthalen-2-yl 4-(2-phenylethoxy)benzoate
CID 23012279
naphthalen-2-yl 4-butylbenzoate
CID 532284
8-naphthalen-2-yloxy-8-oxooctanoic acid
CID 70617046
2-phenyl-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxamide
CID 88612734

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl (2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate?
The IUPAC name of naphthalen-2-yl (2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate (CID 54222053) is naphthalen-2-yl (2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate.
What is the SMILES notation for naphthalen-2-yl (2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate?
The canonical SMILES for naphthalen-2-yl (2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate is O=C(Oc1ccc2ccccc2c1)[C@H]1O[C@@H]1c1ccccc1CCCCCCCCc1ccccc1.
What is the InChIKey of naphthalen-2-yl (2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate?
The InChIKey is QDHBJSHCQYEIOJ-ZWXJPIIXSA-N. The full InChI is InChI=1S/C33H34O3/c34-33(35-29-23-22-26-17-10-11-20-28(26)24-29)32-31(36-32)30-21-13-12-19-27(30)18-9-4-2-1-3-6-14-25-15-7-5-8-16-25/h5,7-8,10-13,15-17,19-24,31-32H,1-4,6,9,14,18H2/t31-,32+/m1/s1.
What are the key properties of naphthalen-2-yl (2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate?
naphthalen-2-yl (2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate has a molecular weight of 478.63 g/mol, XLogP of 8.01, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl (2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate is sourced from PubChem (CID 54222053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).