tetradecyl 2-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-yl]acetate

C36H54O6 — CID 10817094

IUPACtetradecyl 2-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
SMILESCCCCCCCCCCCCCCOC(=O)C[C@@H]1CC[C@@](COCc2ccccc2)(COc2ccc(OC)cc2)O1
InChIInChI=1S/C36H54O6/c1-3-4-5-6-7-8-9-10-11-12-13-17-26-40-35(37)27-34-24-25-36(42-34,29-39-28-31-18-15-14-16-19-31)30-41-33-22-20-32(38-2)21-23-33/h14-16,18-23,34H,3-13,17,24-30H2,1-2H3/t34-,36+/m0/s1
InChIKeyHJBNPNYEQLNPNI-PUDHBBIYSA-N
MW582.82 g/mol
LogP8.84
Rot. Bonds23

About tetradecyl 2-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-yl]acetate

tetradecyl 2-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-yl]acetate (PubChem CID 10817094) has the molecular formula C36H54O6 and a molecular weight of 582.82 g/mol. Its IUPAC name is tetradecyl 2-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-yl]acetate.

Molecular Properties

Compound Nametetradecyl 2-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
PubChem CID10817094
Molecular FormulaC36H54O6
Molecular Weight582.82 g/mol
Exact Mass582.39
IUPAC Nametetradecyl 2-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
SMILESCCCCCCCCCCCCCCOC(=O)C[C@@H]1CC[C@@](COCc2ccccc2)(COc2ccc(OC)cc2)O1
InChIInChI=1S/C36H54O6/c1-3-4-5-6-7-8-9-10-11-12-13-17-26-40-35(37)27-34-24-25-36(42-34,29-39-28-31-18-15-14-16-19-31)30-41-33-22-20-32(38-2)21-23-33/h14-16,18-23,34H,3-13,17,24-30H2,1-2H3/t34-,36+/m0/s1
InChIKeyHJBNPNYEQLNPNI-PUDHBBIYSA-N
XLogP8.84
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.82
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tetradecyl 2-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-yl]acetate with MolForge

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Related Compounds

butyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102144353
[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl octanoate
CID 155395352
5-(hexadecoxymethyl)-5-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxane
CID 101060339
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
hexyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate
CID 70405033
heptyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate
CID 173400227
4-O-benzyl 1-O-octyl butanedioate
CID 528266
(2S)-6-methoxy-2-nonyl-2-(phenylmethoxymethyl)oxane
CID 11164361
(3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one
CID 11685237
nonanoic acid;3-phenylmethoxypropyl octanoate
CID 168884740
1-methoxy-4-tetradecoxybenzene
CID 91712423

Frequently Asked Questions

What is the IUPAC name of tetradecyl 2-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-yl]acetate?
The IUPAC name of tetradecyl 2-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-yl]acetate (CID 10817094) is tetradecyl 2-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-yl]acetate.
What is the SMILES notation for tetradecyl 2-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-yl]acetate?
The canonical SMILES for tetradecyl 2-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-yl]acetate is CCCCCCCCCCCCCCOC(=O)C[C@@H]1CC[C@@](COCc2ccccc2)(COc2ccc(OC)cc2)O1.
What is the InChIKey of tetradecyl 2-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-yl]acetate?
The InChIKey is HJBNPNYEQLNPNI-PUDHBBIYSA-N. The full InChI is InChI=1S/C36H54O6/c1-3-4-5-6-7-8-9-10-11-12-13-17-26-40-35(37)27-34-24-25-36(42-34,29-39-28-31-18-15-14-16-19-31)30-41-33-22-20-32(38-2)21-23-33/h14-16,18-23,34H,3-13,17,24-30H2,1-2H3/t34-,36+/m0/s1.
What are the key properties of tetradecyl 2-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-yl]acetate?
tetradecyl 2-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-yl]acetate has a molecular weight of 582.82 g/mol, XLogP of 8.84, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-yl]acetate is sourced from PubChem (CID 10817094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).