3-hydroxy-7-[(1S,2R,3R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloctyl)cyclopentyl]heptanoic acid

C22H42O5 — CID 57295914

IUPAC3-hydroxy-7-[(1S,2R,3R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloctyl)cyclopentyl]heptanoic acid
SMILESCCCCC(C)(C)C(O)CC[C@@H]1[C@@H](CCCCC(O)CC(=O)O)CC[C@H]1O
InChIInChI=1S/C22H42O5/c1-4-5-14-22(2,3)20(25)13-11-18-16(10-12-19(18)24)8-6-7-9-17(23)15-21(26)27/h16-20,23-25H,4-15H2,1-3H3,(H,26,27)/t16-,17?,18+,19+,20?/m0/s1
InChIKeyVOEAWEJXMSIUKJ-DQAKRJAASA-N
MW386.57 g/mol
LogP4.13
Rot. Bonds14

About 3-hydroxy-7-[(1S,2R,3R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloctyl)cyclopentyl]heptanoic acid

3-hydroxy-7-[(1S,2R,3R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloctyl)cyclopentyl]heptanoic acid (PubChem CID 57295914) has the molecular formula C22H42O5 and a molecular weight of 386.57 g/mol. Its IUPAC name is 3-hydroxy-7-[(1S,2R,3R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloctyl)cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name3-hydroxy-7-[(1S,2R,3R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloctyl)cyclopentyl]heptanoic acid
PubChem CID57295914
Molecular FormulaC22H42O5
Molecular Weight386.57 g/mol
Exact Mass386.30
IUPAC Name3-hydroxy-7-[(1S,2R,3R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloctyl)cyclopentyl]heptanoic acid
SMILESCCCCC(C)(C)C(O)CC[C@@H]1[C@@H](CCCCC(O)CC(=O)O)CC[C@H]1O
InChIInChI=1S/C22H42O5/c1-4-5-14-22(2,3)20(25)13-11-18-16(10-12-19(18)24)8-6-7-9-17(23)15-21(26)27/h16-20,23-25H,4-15H2,1-3H3,(H,26,27)/t16-,17?,18+,19+,20?/m0/s1
InChIKeyVOEAWEJXMSIUKJ-DQAKRJAASA-N
XLogP4.13
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-hydroxy-7-[(1S,2R,3R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloctyl)cyclopentyl]heptanoic acid with MolForge

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Related Compounds

7-[(1S,2S,3R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-3-hydroxycyclopentyl]-3-hydroxyheptanoic acid
CID 57302471
2-[4-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid
CID 18595025
3-hydroxyoctanoic acid
CID 159718411
2-[(2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid
CID 129129516
3-hydroxyoctadecanoic acid
CID 158545826
3-hydroxytetracosanoic acid
CID 5312781
(3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid
CID 44552578
Cyclopentaneacetic acid, 3-hydroxy-2-pentyl-, sodium salt (1:1)
CID 126511471
8-[(1S,2R)-3-hydroxy-2-(4-hydroxyoctyl)cyclopentyl]oct-2-ene-1,2-diol
CID 70572049
cis-(1R,2R)-2-[4-[(1R,2S)-2-[(3S)-3-hydroxy-4,4-dimethyloctyl]-5-oxocyclopent-3-en-1-yl]butyl]cyclopropane-1-carboxylic acid
CID 70575111
3-hydroxy-10,10-dimethyltridecanoic acid
CID 139805418
8-cyclohexyl-3-hydroxyoctanoic acid
CID 123754175

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-[(1S,2R,3R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloctyl)cyclopentyl]heptanoic acid?
The IUPAC name of 3-hydroxy-7-[(1S,2R,3R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloctyl)cyclopentyl]heptanoic acid (CID 57295914) is 3-hydroxy-7-[(1S,2R,3R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloctyl)cyclopentyl]heptanoic acid.
What is the SMILES notation for 3-hydroxy-7-[(1S,2R,3R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloctyl)cyclopentyl]heptanoic acid?
The canonical SMILES for 3-hydroxy-7-[(1S,2R,3R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloctyl)cyclopentyl]heptanoic acid is CCCCC(C)(C)C(O)CC[C@@H]1[C@@H](CCCCC(O)CC(=O)O)CC[C@H]1O.
What is the InChIKey of 3-hydroxy-7-[(1S,2R,3R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloctyl)cyclopentyl]heptanoic acid?
The InChIKey is VOEAWEJXMSIUKJ-DQAKRJAASA-N. The full InChI is InChI=1S/C22H42O5/c1-4-5-14-22(2,3)20(25)13-11-18-16(10-12-19(18)24)8-6-7-9-17(23)15-21(26)27/h16-20,23-25H,4-15H2,1-3H3,(H,26,27)/t16-,17?,18+,19+,20?/m0/s1.
What are the key properties of 3-hydroxy-7-[(1S,2R,3R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloctyl)cyclopentyl]heptanoic acid?
3-hydroxy-7-[(1S,2R,3R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloctyl)cyclopentyl]heptanoic acid has a molecular weight of 386.57 g/mol, XLogP of 4.13, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-[(1S,2R,3R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloctyl)cyclopentyl]heptanoic acid is sourced from PubChem (CID 57295914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).