(12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid

C32H48O5 — CID 101471350

IUPAC(12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid
SMILESCCCCCC[C@H](CCCCCCCCCCC(=O)O)OC(=O)[C@](C)(OC)c1cccc2ccccc12
InChIInChI=1S/C32H48O5/c1-4-5-6-13-21-27(22-14-11-9-7-8-10-12-15-25-30(33)34)37-31(35)32(2,36-3)29-24-18-20-26-19-16-17-23-28(26)29/h16-20,23-24,27H,4-15,21-22,25H2,1-3H3,(H,33,34)/t27-,32-/m1/s1
InChIKeyGYUQVZBLOPZYKN-WXGMZPBLSA-N
MW512.73 g/mol
LogP8.57
Rot. Bonds20

About (12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid

(12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid (PubChem CID 101471350) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is (12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid.

Molecular Properties

Compound Name(12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid
PubChem CID101471350
Molecular FormulaC32H48O5
Molecular Weight512.73 g/mol
Exact Mass512.35
IUPAC Name(12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid
SMILESCCCCCC[C@H](CCCCCCCCCCC(=O)O)OC(=O)[C@](C)(OC)c1cccc2ccccc12
InChIInChI=1S/C32H48O5/c1-4-5-6-13-21-27(22-14-11-9-7-8-10-12-15-25-30(33)34)37-31(35)32(2,36-3)29-24-18-20-26-19-16-17-23-28(26)29/h16-20,23-24,27H,4-15,21-22,25H2,1-3H3,(H,33,34)/t27-,32-/m1/s1
InChIKeyGYUQVZBLOPZYKN-WXGMZPBLSA-N
XLogP8.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-oxononadecan-10-yl (2S)-2-methoxy-2-naphthalen-1-ylpropanoate
CID 102393098
[(4S)-dec-1-yn-4-yl] (2R)-2-methoxy-2-naphthalen-1-ylpropanoate
CID 101437820
6-(anthracene-9-carbonyloxy)hexadecanoic acid
CID 100923517
(6R)-6-(anthracene-9-carbonyloxy)octadecanoic acid
CID 102301756
(13R)-13-anthracen-9-yloxyoctadecanoic acid
CID 97050175
13-methoxyhenicosanoic acid
CID 15389271
10-[tert-butyl(diphenyl)silyl]oxynonadecanoic acid
CID 123768020
9-acetyloxydocosanoic acid
CID 86038226
9-docosanoyloxyoctadecanoic acid
CID 133050740
9-heptadecan-9-yloxy-9-oxononanoic acid
CID 129217996
9-nonanoyloxyhexacosanoic acid
CID 138288066
7-hexadecanoyloxyoctadecanoic acid
CID 86290207

Frequently Asked Questions

What is the IUPAC name of (12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid?
The IUPAC name of (12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid (CID 101471350) is (12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid.
What is the SMILES notation for (12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid?
The canonical SMILES for (12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid is CCCCCC[C@H](CCCCCCCCCCC(=O)O)OC(=O)[C@](C)(OC)c1cccc2ccccc12.
What is the InChIKey of (12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid?
The InChIKey is GYUQVZBLOPZYKN-WXGMZPBLSA-N. The full InChI is InChI=1S/C32H48O5/c1-4-5-6-13-21-27(22-14-11-9-7-8-10-12-15-25-30(33)34)37-31(35)32(2,36-3)29-24-18-20-26-19-16-17-23-28(26)29/h16-20,23-24,27H,4-15,21-22,25H2,1-3H3,(H,33,34)/t27-,32-/m1/s1.
What are the key properties of (12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid?
(12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid has a molecular weight of 512.73 g/mol, XLogP of 8.57, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid is sourced from PubChem (CID 101471350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).