methyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate

C30H52O4 — CID 163260132

IUPACmethyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate
SMILESCCCCCCCCCCCCCCCCCCO[C@@H](C)[C@@H](OCc1ccccc1)C(=O)OC
InChIInChI=1S/C30H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-33-27(2)29(30(31)32-3)34-26-28-23-20-19-21-24-28/h19-21,23-24,27,29H,4-18,22,25-26H2,1-3H3/t27-,29+/m0/s1
InChIKeySEPJGSXZJIRISM-LMSSTIIKSA-N
MW476.74 g/mol
LogP8.41
Rot. Bonds23

About methyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate

methyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate (PubChem CID 163260132) has the molecular formula C30H52O4 and a molecular weight of 476.74 g/mol. Its IUPAC name is methyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate
PubChem CID163260132
Molecular FormulaC30H52O4
Molecular Weight476.74 g/mol
Exact Mass476.39
IUPAC Namemethyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate
SMILESCCCCCCCCCCCCCCCCCCO[C@@H](C)[C@@H](OCc1ccccc1)C(=O)OC
InChIInChI=1S/C30H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-33-27(2)29(30(31)32-3)34-26-28-23-20-19-21-24-28/h19-21,23-24,27,29H,4-18,22,25-26H2,1-3H3/t27-,29+/m0/s1
InChIKeySEPJGSXZJIRISM-LMSSTIIKSA-N
XLogP8.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.74
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185
methyl (2R)-2-decoxy-2-phenylacetate
CID 45114277
[(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene
CID 57055398
methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate
CID 11791672
1-heptoxy-1-phenylmethoxypropan-2-ol
CID 70426834
methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 54519655
2-hydroxy-3-phenylmethoxyhenicosan-4-one
CID 67839705
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate
CID 23044609
4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
CID 5369272

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate?
The IUPAC name of methyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate (CID 163260132) is methyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate.
What is the SMILES notation for methyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate?
The canonical SMILES for methyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate is CCCCCCCCCCCCCCCCCCO[C@@H](C)[C@@H](OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate?
The InChIKey is SEPJGSXZJIRISM-LMSSTIIKSA-N. The full InChI is InChI=1S/C30H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-33-27(2)29(30(31)32-3)34-26-28-23-20-19-21-24-28/h19-21,23-24,27,29H,4-18,22,25-26H2,1-3H3/t27-,29+/m0/s1.
What are the key properties of methyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate?
methyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate has a molecular weight of 476.74 g/mol, XLogP of 8.41, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate is sourced from PubChem (CID 163260132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).