benzyl (2S,3S,4R)-3-hydroxy-2,4,16-trimethylheptadecanoate

C27H46O3 — CID 132511373

IUPACbenzyl (2S,3S,4R)-3-hydroxy-2,4,16-trimethylheptadecanoate
SMILESCC(C)CCCCCCCCCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C27H46O3/c1-22(2)17-13-10-8-6-5-7-9-11-14-18-23(3)26(28)24(4)27(29)30-21-25-19-15-12-16-20-25/h12,15-16,19-20,22-24,26,28H,5-11,13-14,17-18,21H2,1-4H3/t23-,24+,26+/m1/s1
InChIKeyVKRJQQYCTPWMFN-USZFVNFHSA-N
MW418.66 g/mol
LogP7.31
Rot. Bonds17

About benzyl (2S,3S,4R)-3-hydroxy-2,4,16-trimethylheptadecanoate

benzyl (2S,3S,4R)-3-hydroxy-2,4,16-trimethylheptadecanoate (PubChem CID 132511373) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is benzyl (2S,3S,4R)-3-hydroxy-2,4,16-trimethylheptadecanoate.

Molecular Properties

Compound Namebenzyl (2S,3S,4R)-3-hydroxy-2,4,16-trimethylheptadecanoate
PubChem CID132511373
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Namebenzyl (2S,3S,4R)-3-hydroxy-2,4,16-trimethylheptadecanoate
SMILESCC(C)CCCCCCCCCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C27H46O3/c1-22(2)17-13-10-8-6-5-7-9-11-14-18-23(3)26(28)24(4)27(29)30-21-25-19-15-12-16-20-25/h12,15-16,19-20,22-24,26,28H,5-11,13-14,17-18,21H2,1-4H3/t23-,24+,26+/m1/s1
InChIKeyVKRJQQYCTPWMFN-USZFVNFHSA-N
XLogP7.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
benzyl N-(6-methylheptyl)carbamate
CID 59918495
benzyl 6-hydroxy-5-methylheptanoate
CID 163967493
benzyl 2-sulfanylacetate;11-methyldodecyl 2-sulfanylacetate;11-methyldodecyl 3-sulfanylpropanoate;6-methylheptyl 2-sulfanylacetate;6-methylheptyl 3-sulfanylpropanoate
CID 163467781
benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
CID 102173872
benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
CID 167055654
benzyl 2-hydroxydecanoate
CID 139390218
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
benzyl 5-methyl-2-oxohexanoate
CID 18370146
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
2-methyl-3-phenylmethoxycarbonylheptanoic acid
CID 140595868

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4R)-3-hydroxy-2,4,16-trimethylheptadecanoate?
The IUPAC name of benzyl (2S,3S,4R)-3-hydroxy-2,4,16-trimethylheptadecanoate (CID 132511373) is benzyl (2S,3S,4R)-3-hydroxy-2,4,16-trimethylheptadecanoate.
What is the SMILES notation for benzyl (2S,3S,4R)-3-hydroxy-2,4,16-trimethylheptadecanoate?
The canonical SMILES for benzyl (2S,3S,4R)-3-hydroxy-2,4,16-trimethylheptadecanoate is CC(C)CCCCCCCCCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S,4R)-3-hydroxy-2,4,16-trimethylheptadecanoate?
The InChIKey is VKRJQQYCTPWMFN-USZFVNFHSA-N. The full InChI is InChI=1S/C27H46O3/c1-22(2)17-13-10-8-6-5-7-9-11-14-18-23(3)26(28)24(4)27(29)30-21-25-19-15-12-16-20-25/h12,15-16,19-20,22-24,26,28H,5-11,13-14,17-18,21H2,1-4H3/t23-,24+,26+/m1/s1.
What are the key properties of benzyl (2S,3S,4R)-3-hydroxy-2,4,16-trimethylheptadecanoate?
benzyl (2S,3S,4R)-3-hydroxy-2,4,16-trimethylheptadecanoate has a molecular weight of 418.66 g/mol, XLogP of 7.31, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4R)-3-hydroxy-2,4,16-trimethylheptadecanoate is sourced from PubChem (CID 132511373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).