7-[3,5-bis(phenylmethoxy)-2-[(2R)-2-phenylmethoxyheptoxy]cyclopentyl]hept-6-enoic acid

C40H52O6 — CID 70531560

IUPAC7-[3,5-bis(phenylmethoxy)-2-[(2R)-2-phenylmethoxyheptoxy]cyclopentyl]hept-6-enoic acid
SMILESCCCCC[C@H](COC1C(OCc2ccccc2)CC(OCc2ccccc2)C1C=CCCCCC(=O)O)OCc1ccccc1
InChIInChI=1S/C40H52O6/c1-2-3-9-24-35(43-28-32-18-10-6-11-19-32)31-46-40-36(25-16-4-5-17-26-39(41)42)37(44-29-33-20-12-7-13-21-33)27-38(40)45-30-34-22-14-8-15-23-34/h6-8,10-16,18-23,25,35-38,40H,2-5,9,17,24,26-31H2,1H3,(H,41,42)/t35-,36?,37?,38?,40?/m1/s1
InChIKeyXDQSJGQXFFNDOU-UVDFSUFSSA-N
MW628.85 g/mol
LogP8.93
Rot. Bonds22

About 7-[3,5-bis(phenylmethoxy)-2-[(2R)-2-phenylmethoxyheptoxy]cyclopentyl]hept-6-enoic acid

7-[3,5-bis(phenylmethoxy)-2-[(2R)-2-phenylmethoxyheptoxy]cyclopentyl]hept-6-enoic acid (PubChem CID 70531560) has the molecular formula C40H52O6 and a molecular weight of 628.85 g/mol. Its IUPAC name is 7-[3,5-bis(phenylmethoxy)-2-[(2R)-2-phenylmethoxyheptoxy]cyclopentyl]hept-6-enoic acid.

Molecular Properties

Compound Name7-[3,5-bis(phenylmethoxy)-2-[(2R)-2-phenylmethoxyheptoxy]cyclopentyl]hept-6-enoic acid
PubChem CID70531560
Molecular FormulaC40H52O6
Molecular Weight628.85 g/mol
Exact Mass628.38
IUPAC Name7-[3,5-bis(phenylmethoxy)-2-[(2R)-2-phenylmethoxyheptoxy]cyclopentyl]hept-6-enoic acid
SMILESCCCCC[C@H](COC1C(OCc2ccccc2)CC(OCc2ccccc2)C1C=CCCCCC(=O)O)OCc1ccccc1
InChIInChI=1S/C40H52O6/c1-2-3-9-24-35(43-28-32-18-10-6-11-19-32)31-46-40-36(25-16-4-5-17-26-39(41)42)37(44-29-33-20-12-7-13-21-33)27-38(40)45-30-34-22-14-8-15-23-34/h6-8,10-16,18-23,25,35-38,40H,2-5,9,17,24,26-31H2,1H3,(H,41,42)/t35-,36?,37?,38?,40?/m1/s1
InChIKeyXDQSJGQXFFNDOU-UVDFSUFSSA-N
XLogP8.93
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.85
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[3,5-bis(phenylmethoxy)-2-[(2R)-2-phenylmethoxyheptoxy]cyclopentyl]hept-6-enoic acid with MolForge

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Related Compounds

10-hydroxy-6-phenylmethoxyoctadecanoic acid
CID 101300161
11-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300775
5-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300355
(E)-8-phenylmethoxyhexadec-2-en-1-ol
CID 68638312
9-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300091
12-acetyloxy-5-phenylmethoxyoctadecanoic acid
CID 101300743
14-hydroxy-5-phenylmethoxyoctadecanoic acid
CID 101300135
11-hydroxy-15-phenylmethoxyoctadecanoic acid
CID 101300469
8-acetyl-8-phenyl-12-phenylmethoxyheptadecanoic acid
CID 21397410
18-hydroxy-11-phenylmethoxyoctadecanoic acid
CID 101300347
5-hydroxy-15-phenylmethoxyoctadecanoic acid
CID 101300457
[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
CID 175428247

Frequently Asked Questions

What is the IUPAC name of 7-[3,5-bis(phenylmethoxy)-2-[(2R)-2-phenylmethoxyheptoxy]cyclopentyl]hept-6-enoic acid?
The IUPAC name of 7-[3,5-bis(phenylmethoxy)-2-[(2R)-2-phenylmethoxyheptoxy]cyclopentyl]hept-6-enoic acid (CID 70531560) is 7-[3,5-bis(phenylmethoxy)-2-[(2R)-2-phenylmethoxyheptoxy]cyclopentyl]hept-6-enoic acid.
What is the SMILES notation for 7-[3,5-bis(phenylmethoxy)-2-[(2R)-2-phenylmethoxyheptoxy]cyclopentyl]hept-6-enoic acid?
The canonical SMILES for 7-[3,5-bis(phenylmethoxy)-2-[(2R)-2-phenylmethoxyheptoxy]cyclopentyl]hept-6-enoic acid is CCCCC[C@H](COC1C(OCc2ccccc2)CC(OCc2ccccc2)C1C=CCCCCC(=O)O)OCc1ccccc1.
What is the InChIKey of 7-[3,5-bis(phenylmethoxy)-2-[(2R)-2-phenylmethoxyheptoxy]cyclopentyl]hept-6-enoic acid?
The InChIKey is XDQSJGQXFFNDOU-UVDFSUFSSA-N. The full InChI is InChI=1S/C40H52O6/c1-2-3-9-24-35(43-28-32-18-10-6-11-19-32)31-46-40-36(25-16-4-5-17-26-39(41)42)37(44-29-33-20-12-7-13-21-33)27-38(40)45-30-34-22-14-8-15-23-34/h6-8,10-16,18-23,25,35-38,40H,2-5,9,17,24,26-31H2,1H3,(H,41,42)/t35-,36?,37?,38?,40?/m1/s1.
What are the key properties of 7-[3,5-bis(phenylmethoxy)-2-[(2R)-2-phenylmethoxyheptoxy]cyclopentyl]hept-6-enoic acid?
7-[3,5-bis(phenylmethoxy)-2-[(2R)-2-phenylmethoxyheptoxy]cyclopentyl]hept-6-enoic acid has a molecular weight of 628.85 g/mol, XLogP of 8.93, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,5-bis(phenylmethoxy)-2-[(2R)-2-phenylmethoxyheptoxy]cyclopentyl]hept-6-enoic acid is sourced from PubChem (CID 70531560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).