naphthalen-2-yl (2R,3S)-3-(2-dodecan-2-ylphenyl)oxirane-2-carboxylate

C31H38O3 — CID 22843773

IUPACnaphthalen-2-yl (2R,3S)-3-(2-dodecan-2-ylphenyl)oxirane-2-carboxylate
SMILESCCCCCCCCCCC(C)c1ccccc1[C@@H]1O[C@H]1C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C31H38O3/c1-3-4-5-6-7-8-9-10-15-23(2)27-18-13-14-19-28(27)29-30(34-29)31(32)33-26-21-20-24-16-11-12-17-25(24)22-26/h11-14,16-23,29-30H,3-10,15H2,1-2H3/t23?,29-,30+/m0/s1
InChIKeyWLOFCPXTMJXBOU-XSJQRQGXSA-N
MW458.64 g/mol
LogP8.52
Rot. Bonds13

About naphthalen-2-yl (2R,3S)-3-(2-dodecan-2-ylphenyl)oxirane-2-carboxylate

naphthalen-2-yl (2R,3S)-3-(2-dodecan-2-ylphenyl)oxirane-2-carboxylate (PubChem CID 22843773) has the molecular formula C31H38O3 and a molecular weight of 458.64 g/mol. Its IUPAC name is naphthalen-2-yl (2R,3S)-3-(2-dodecan-2-ylphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namenaphthalen-2-yl (2R,3S)-3-(2-dodecan-2-ylphenyl)oxirane-2-carboxylate
PubChem CID22843773
Molecular FormulaC31H38O3
Molecular Weight458.64 g/mol
Exact Mass458.28
IUPAC Namenaphthalen-2-yl (2R,3S)-3-(2-dodecan-2-ylphenyl)oxirane-2-carboxylate
SMILESCCCCCCCCCCC(C)c1ccccc1[C@@H]1O[C@H]1C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C31H38O3/c1-3-4-5-6-7-8-9-10-15-23(2)27-18-13-14-19-28(27)29-30(34-29)31(32)33-26-21-20-24-16-11-12-17-25(24)22-26/h11-14,16-23,29-30H,3-10,15H2,1-2H3/t23?,29-,30+/m0/s1
InChIKeyWLOFCPXTMJXBOU-XSJQRQGXSA-N
XLogP8.52
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 58.52
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

naphthalen-2-yl (2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate
CID 54222053
N-hydroxy-2-naphthalen-2-yloxyundecanamide
CID 14032482
naphthalen-2-yl hexadecanoate;phenyl hexadecanoate
CID 157132352
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426
methyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate
CID 139612521
7-O-naphthalen-2-yl 1-O-pentyl heptanedioate
CID 91718857
3-undecan-2-ylbenzene-1,2-diol
CID 139758320
1-methyl-2-tetradecan-2-ylbenzene
CID 54096578
1-methyl-2-octan-2-ylbenzene
CID 86190056
2-methoxy-1-naphthalen-2-yltetradecan-1-one
CID 20979765
2,2-dimethyl-N-[2-[(2S)-tridecan-2-yl]phenyl]propanamide
CID 15274530
butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 10104867

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl (2R,3S)-3-(2-dodecan-2-ylphenyl)oxirane-2-carboxylate?
The IUPAC name of naphthalen-2-yl (2R,3S)-3-(2-dodecan-2-ylphenyl)oxirane-2-carboxylate (CID 22843773) is naphthalen-2-yl (2R,3S)-3-(2-dodecan-2-ylphenyl)oxirane-2-carboxylate.
What is the SMILES notation for naphthalen-2-yl (2R,3S)-3-(2-dodecan-2-ylphenyl)oxirane-2-carboxylate?
The canonical SMILES for naphthalen-2-yl (2R,3S)-3-(2-dodecan-2-ylphenyl)oxirane-2-carboxylate is CCCCCCCCCCC(C)c1ccccc1[C@@H]1O[C@H]1C(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl (2R,3S)-3-(2-dodecan-2-ylphenyl)oxirane-2-carboxylate?
The InChIKey is WLOFCPXTMJXBOU-XSJQRQGXSA-N. The full InChI is InChI=1S/C31H38O3/c1-3-4-5-6-7-8-9-10-15-23(2)27-18-13-14-19-28(27)29-30(34-29)31(32)33-26-21-20-24-16-11-12-17-25(24)22-26/h11-14,16-23,29-30H,3-10,15H2,1-2H3/t23?,29-,30+/m0/s1.
What are the key properties of naphthalen-2-yl (2R,3S)-3-(2-dodecan-2-ylphenyl)oxirane-2-carboxylate?
naphthalen-2-yl (2R,3S)-3-(2-dodecan-2-ylphenyl)oxirane-2-carboxylate has a molecular weight of 458.64 g/mol, XLogP of 8.52, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl (2R,3S)-3-(2-dodecan-2-ylphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 22843773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).