6-[4-[4-[(6R)-6-methyloctoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

C33H38O5 — CID 67617221

IUPAC6-[4-[4-[(6R)-6-methyloctoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESCC[C@@H](C)CCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4c(c3)CCC(C(=O)O)C4)cc2)cc1
InChIInChI=1S/C33H38O5/c1-3-23(2)7-5-4-6-20-37-30-17-14-25(15-18-30)24-8-10-26(11-9-24)33(36)38-31-19-16-27-21-29(32(34)35)13-12-28(27)22-31/h8-11,14-19,22-23,29H,3-7,12-13,20-21H2,1-2H3,(H,34,35)/t23-,29?/m1/s1
InChIKeyQLFAFKRDVUVUSU-WIZGVZBGSA-N
MW514.66 g/mol
LogP7.75
Rot. Bonds12

About 6-[4-[4-[(6R)-6-methyloctoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

6-[4-[4-[(6R)-6-methyloctoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 67617221) has the molecular formula C33H38O5 and a molecular weight of 514.66 g/mol. Its IUPAC name is 6-[4-[4-[(6R)-6-methyloctoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[4-[(6R)-6-methyloctoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
PubChem CID67617221
Molecular FormulaC33H38O5
Molecular Weight514.66 g/mol
Exact Mass514.27
IUPAC Name6-[4-[4-[(6R)-6-methyloctoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESCC[C@@H](C)CCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4c(c3)CCC(C(=O)O)C4)cc2)cc1
InChIInChI=1S/C33H38O5/c1-3-23(2)7-5-4-6-20-37-30-17-14-25(15-18-30)24-8-10-26(11-9-24)33(36)38-31-19-16-27-21-29(32(34)35)13-12-28(27)22-31/h8-11,14-19,22-23,29H,3-7,12-13,20-21H2,1-2H3,(H,34,35)/t23-,29?/m1/s1
InChIKeyQLFAFKRDVUVUSU-WIZGVZBGSA-N
XLogP7.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[4-[4-[(6R)-6-methyloctoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid with MolForge

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Related Compounds

6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19070005
6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19070004
[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
CID 20805392
[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54008613
[4-(4-dec-9-enoxyphenyl)phenyl] 4-(4-methylhexoxy)benzoate
CID 67948468
(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
CID 54140837
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
(4-but-3-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948651
(4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate
CID 54447815
[4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
CID 54465545
1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone
CID 150349421
[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 54538599

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[(6R)-6-methyloctoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 6-[4-[4-[(6R)-6-methyloctoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (CID 67617221) is 6-[4-[4-[(6R)-6-methyloctoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[4-[4-[(6R)-6-methyloctoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 6-[4-[4-[(6R)-6-methyloctoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is CC[C@@H](C)CCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4c(c3)CCC(C(=O)O)C4)cc2)cc1.
What is the InChIKey of 6-[4-[4-[(6R)-6-methyloctoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is QLFAFKRDVUVUSU-WIZGVZBGSA-N. The full InChI is InChI=1S/C33H38O5/c1-3-23(2)7-5-4-6-20-37-30-17-14-25(15-18-30)24-8-10-26(11-9-24)33(36)38-31-19-16-27-21-29(32(34)35)13-12-28(27)22-31/h8-11,14-19,22-23,29H,3-7,12-13,20-21H2,1-2H3,(H,34,35)/t23-,29?/m1/s1.
What are the key properties of 6-[4-[4-[(6R)-6-methyloctoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
6-[4-[4-[(6R)-6-methyloctoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 514.66 g/mol, XLogP of 7.75, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[(6R)-6-methyloctoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 67617221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).