(6R)-6-(anthracene-9-carbonyloxy)octadecanoic acid

C33H44O4 — CID 102301756

IUPAC(6R)-6-(anthracene-9-carbonyloxy)octadecanoic acid
SMILESCCCCCCCCCCCC[C@H](CCCCC(=O)O)OC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C33H44O4/c1-2-3-4-5-6-7-8-9-10-11-20-28(21-14-17-24-31(34)35)37-33(36)32-29-22-15-12-18-26(29)25-27-19-13-16-23-30(27)32/h12-13,15-16,18-19,22-23,25,28H,2-11,14,17,20-21,24H2,1H3,(H,34,35)/t28-/m1/s1
InChIKeyGRJYEODLMXIUEW-MUUNZHRXSA-N
MW504.71 g/mol
LogP9.47
Rot. Bonds18

About (6R)-6-(anthracene-9-carbonyloxy)octadecanoic acid

(6R)-6-(anthracene-9-carbonyloxy)octadecanoic acid (PubChem CID 102301756) has the molecular formula C33H44O4 and a molecular weight of 504.71 g/mol. Its IUPAC name is (6R)-6-(anthracene-9-carbonyloxy)octadecanoic acid.

Molecular Properties

Compound Name(6R)-6-(anthracene-9-carbonyloxy)octadecanoic acid
PubChem CID102301756
Molecular FormulaC33H44O4
Molecular Weight504.71 g/mol
Exact Mass504.32
IUPAC Name(6R)-6-(anthracene-9-carbonyloxy)octadecanoic acid
SMILESCCCCCCCCCCCC[C@H](CCCCC(=O)O)OC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C33H44O4/c1-2-3-4-5-6-7-8-9-10-11-20-28(21-14-17-24-31(34)35)37-33(36)32-29-22-15-12-18-26(29)25-27-19-13-16-23-30(27)32/h12-13,15-16,18-19,22-23,25,28H,2-11,14,17,20-21,24H2,1H3,(H,34,35)/t28-/m1/s1
InChIKeyGRJYEODLMXIUEW-MUUNZHRXSA-N
XLogP9.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-(anthracene-9-carbonyloxy)hexadecanoic acid
CID 100923517
(13R)-13-anthracen-9-yloxyoctadecanoic acid
CID 97050175
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
(12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid
CID 101471350
1-anthracen-9-ylhexadecan-1-one
CID 134887627
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
decan-4-yl benzoate
CID 13141769
9-nonanoyloxynonadecanoic acid
CID 138257490
9-decanoyloxynonadecanoic acid
CID 138174396

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(anthracene-9-carbonyloxy)octadecanoic acid?
The IUPAC name of (6R)-6-(anthracene-9-carbonyloxy)octadecanoic acid (CID 102301756) is (6R)-6-(anthracene-9-carbonyloxy)octadecanoic acid.
What is the SMILES notation for (6R)-6-(anthracene-9-carbonyloxy)octadecanoic acid?
The canonical SMILES for (6R)-6-(anthracene-9-carbonyloxy)octadecanoic acid is CCCCCCCCCCCC[C@H](CCCCC(=O)O)OC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of (6R)-6-(anthracene-9-carbonyloxy)octadecanoic acid?
The InChIKey is GRJYEODLMXIUEW-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H44O4/c1-2-3-4-5-6-7-8-9-10-11-20-28(21-14-17-24-31(34)35)37-33(36)32-29-22-15-12-18-26(29)25-27-19-13-16-23-30(27)32/h12-13,15-16,18-19,22-23,25,28H,2-11,14,17,20-21,24H2,1H3,(H,34,35)/t28-/m1/s1.
What are the key properties of (6R)-6-(anthracene-9-carbonyloxy)octadecanoic acid?
(6R)-6-(anthracene-9-carbonyloxy)octadecanoic acid has a molecular weight of 504.71 g/mol, XLogP of 9.47, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(anthracene-9-carbonyloxy)octadecanoic acid is sourced from PubChem (CID 102301756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).