2-[(1R,2S,3R,5S)-2-(3-cyano-3-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]acetic acid

C16H25NO5 — CID 88839938

IUPAC2-[(1R,2S,3R,5S)-2-(3-cyano-3-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]acetic acid
SMILESCCCCCC(O)(C#N)C=C[C@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C16H25NO5/c1-2-3-4-6-16(22,10-17)7-5-11-12(8-15(20)21)14(19)9-13(11)18/h5,7,11-14,18-19,22H,2-4,6,8-9H2,1H3,(H,20,21)/t11-,12+,13+,14-,16?/m0/s1
InChIKeyQQJAPWQCBOBNJW-OVIBUNEPSA-N
MW311.38 g/mol
LogP1.21
Rot. Bonds8

About 2-[(1R,2S,3R,5S)-2-(3-cyano-3-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]acetic acid

2-[(1R,2S,3R,5S)-2-(3-cyano-3-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]acetic acid (PubChem CID 88839938) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[(1R,2S,3R,5S)-2-(3-cyano-3-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2S,3R,5S)-2-(3-cyano-3-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]acetic acid
PubChem CID88839938
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Name2-[(1R,2S,3R,5S)-2-(3-cyano-3-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]acetic acid
SMILESCCCCCC(O)(C#N)C=C[C@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C16H25NO5/c1-2-3-4-6-16(22,10-17)7-5-11-12(8-15(20)21)14(19)9-13(11)18/h5,7,11-14,18-19,22H,2-4,6,8-9H2,1H3,(H,20,21)/t11-,12+,13+,14-,16?/m0/s1
InChIKeyQQJAPWQCBOBNJW-OVIBUNEPSA-N
XLogP1.21
TPSA121.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]acetic acid
CID 15518059
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5283104
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5281075
(Z)-7-[(2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885949
2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxoprop-1-enyl)cyclopentyl]acetic acid
CID 56983167
(Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 101367758
2-amino-2-(hydroxymethyl)propane-1,3-diol;7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid
CID 53395165
(1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol
CID 54040042
2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid
CID 54144847
5-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-4-oxopentanoic acid
CID 5283084
7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoic acid
CID 71217034
7-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-6-oxoheptanoic acid
CID 1866

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R,5S)-2-(3-cyano-3-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]acetic acid?
The IUPAC name of 2-[(1R,2S,3R,5S)-2-(3-cyano-3-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]acetic acid (CID 88839938) is 2-[(1R,2S,3R,5S)-2-(3-cyano-3-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1R,2S,3R,5S)-2-(3-cyano-3-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]acetic acid?
The canonical SMILES for 2-[(1R,2S,3R,5S)-2-(3-cyano-3-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]acetic acid is CCCCCC(O)(C#N)C=C[C@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of 2-[(1R,2S,3R,5S)-2-(3-cyano-3-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]acetic acid?
The InChIKey is QQJAPWQCBOBNJW-OVIBUNEPSA-N. The full InChI is InChI=1S/C16H25NO5/c1-2-3-4-6-16(22,10-17)7-5-11-12(8-15(20)21)14(19)9-13(11)18/h5,7,11-14,18-19,22H,2-4,6,8-9H2,1H3,(H,20,21)/t11-,12+,13+,14-,16?/m0/s1.
What are the key properties of 2-[(1R,2S,3R,5S)-2-(3-cyano-3-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]acetic acid?
2-[(1R,2S,3R,5S)-2-(3-cyano-3-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]acetic acid has a molecular weight of 311.38 g/mol, XLogP of 1.21, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R,5S)-2-(3-cyano-3-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]acetic acid is sourced from PubChem (CID 88839938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).