2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]acetaldehyde

C15H28O4 — CID 22822598

IUPAC2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]acetaldehyde
SMILESCCCCCC(O)CC[C@H]1[C@H](CC=O)[C@H](O)C[C@@H]1O
InChIInChI=1S/C15H28O4/c1-2-3-4-5-11(17)6-7-12-13(8-9-16)15(19)10-14(12)18/h9,11-15,17-19H,2-8,10H2,1H3/t11?,12-,13-,14-,15+/m0/s1
InChIKeyAQZORCDOABTBKW-FIEDHZCBSA-N
MW272.38 g/mol
LogP1.65
Rot. Bonds9

About 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]acetaldehyde

2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]acetaldehyde (PubChem CID 22822598) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]acetaldehyde
PubChem CID22822598
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]acetaldehyde
SMILESCCCCCC(O)CC[C@H]1[C@H](CC=O)[C@H](O)C[C@@H]1O
InChIInChI=1S/C15H28O4/c1-2-3-4-5-11(17)6-7-12-13(8-9-16)15(19)10-14(12)18/h9,11-15,17-19H,2-8,10H2,1H3/t11?,12-,13-,14-,15+/m0/s1
InChIKeyAQZORCDOABTBKW-FIEDHZCBSA-N
XLogP1.65
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxydecyl]cyclopentyl]hept-5-enoic acid
CID 70827516
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde
CID 88841205
(1R,3S,4R,5R)-4-(2,3-dihydroxypropyl)-5-[(3S)-3-hydroxyhexyl]cyclopentane-1,3-diol
CID 58700556
[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hepta-1,3-dienyl] 2-methoxyacetate
CID 88765517
4-[(Z)-hept-2-enyl]-5-(3-hydroxy-5-phenylpentyl)cyclopentane-1,3-diol
CID 91525648
CID 58960283
CID 58960283
6-[3,5-dihydroxy-2-(2-hydroxyhexyl)cyclopentyl]hexanoic acid
CID 22985834
[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] 8-[(2R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]octa-5,6-dienoate
CID 59899187
1-cyclopropylundecan-3-ol
CID 115810831
2-[(Z)-[3-hydroxy-2-(3-hydroxyoctyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687341
hydron;2-[(3S)-3-hydroxyoctyl]cyclopentan-1-ol
CID 174785883
3-hydroxyheptadecanal
CID 15268158

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]acetaldehyde?
The IUPAC name of 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]acetaldehyde (CID 22822598) is 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]acetaldehyde?
The canonical SMILES for 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]acetaldehyde is CCCCCC(O)CC[C@H]1[C@H](CC=O)[C@H](O)C[C@@H]1O.
What is the InChIKey of 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]acetaldehyde?
The InChIKey is AQZORCDOABTBKW-FIEDHZCBSA-N. The full InChI is InChI=1S/C15H28O4/c1-2-3-4-5-11(17)6-7-12-13(8-9-16)15(19)10-14(12)18/h9,11-15,17-19H,2-8,10H2,1H3/t11?,12-,13-,14-,15+/m0/s1.
What are the key properties of 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]acetaldehyde?
2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]acetaldehyde has a molecular weight of 272.38 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]acetaldehyde is sourced from PubChem (CID 22822598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).