(2S)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]tridecyl]oxirane

C23H38O3 — CID 10406372

IUPAC(2S)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]tridecyl]oxirane
SMILESCCCCCCCCCCCC[C@H](OCc1ccc(OC)cc1)[C@@H]1CO1
InChIInChI=1S/C23H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-22(23-19-26-23)25-18-20-14-16-21(24-2)17-15-20/h14-17,22-23H,3-13,18-19H2,1-2H3/t22-,23-/m0/s1
InChIKeyIEVMTJMMHHNDPW-GOTSBHOMSA-N
MW362.55 g/mol
LogP6.29
Rot. Bonds16

About (2S)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]tridecyl]oxirane

(2S)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]tridecyl]oxirane (PubChem CID 10406372) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]tridecyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]tridecyl]oxirane
PubChem CID10406372
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name(2S)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]tridecyl]oxirane
SMILESCCCCCCCCCCCC[C@H](OCc1ccc(OC)cc1)[C@@H]1CO1
InChIInChI=1S/C23H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-22(23-19-26-23)25-18-20-14-16-21(24-2)17-15-20/h14-17,22-23H,3-13,18-19H2,1-2H3/t22-,23-/m0/s1
InChIKeyIEVMTJMMHHNDPW-GOTSBHOMSA-N
XLogP6.29
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.29
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'}

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Related Compounds

(2R)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentyl]oxirane
CID 24900146
1-(heptan-2-yloxymethyl)-4-methoxybenzene
CID 142701861
(2R)-2-[(1S)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]oxirane
CID 140633194
2-(1-tetradecoxyicosyl)oxirane
CID 88767792
4-[(13R)-13-[(4-methoxyphenyl)methoxy]-13-[(2R)-5-[1-[(4-methoxyphenyl)methoxy]tridecyl]oxolan-2-yl]-2-methyltridecyl]-2-methyl-2H-furan-5-one
CID 59456630
(4S,5S)-5-azido-2-(4-methoxyphenyl)-4-[(1R)-1-phenylmethoxypentadecyl]-1,3-dioxane
CID 11192104
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]pentyl]oxolan-2-yl]butan-1-ol
CID 11619962
(2R)-2-[(1R,2R)-1-methoxy-2-[(4-methoxyphenyl)methoxy]-3-methylbutyl]oxirane
CID 11097940
(3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 11185547
1-[[(2R)-2-iodododecoxy]methyl]-4-methoxybenzene
CID 101441069
1-(4-methoxyphenyl)heptan-2-amine
CID 61079044
(4-methoxyphenyl)methoxy-dimethyl-pentadecoxysilane
CID 91711163

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]tridecyl]oxirane?
The IUPAC name of (2S)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]tridecyl]oxirane (CID 10406372) is (2S)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]tridecyl]oxirane.
What is the SMILES notation for (2S)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]tridecyl]oxirane?
The canonical SMILES for (2S)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]tridecyl]oxirane is CCCCCCCCCCCC[C@H](OCc1ccc(OC)cc1)[C@@H]1CO1.
What is the InChIKey of (2S)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]tridecyl]oxirane?
The InChIKey is IEVMTJMMHHNDPW-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-22(23-19-26-23)25-18-20-14-16-21(24-2)17-15-20/h14-17,22-23H,3-13,18-19H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of (2S)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]tridecyl]oxirane?
(2S)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]tridecyl]oxirane has a molecular weight of 362.55 g/mol, XLogP of 6.29, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]tridecyl]oxirane is sourced from PubChem (CID 10406372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).