(1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol

C14H26O3 — CID 129157345

IUPAC(1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C(C)[C@@H](O)C[C@H]1O
InChIInChI=1S/C14H26O3/c1-3-4-5-6-11(15)7-8-12-10(2)13(16)9-14(12)17/h7-8,10-17H,3-6,9H2,1-2H3/b8-7+/t10?,11-,12+,13-,14+/m0/s1
InChIKeyYBNTXXYWSLOQEX-NTEKPBOKSA-N
MW242.36 g/mol
LogP1.86
Rot. Bonds6

About (1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol

(1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol (PubChem CID 129157345) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol.

Molecular Properties

Compound Name(1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol
PubChem CID129157345
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C(C)[C@@H](O)C[C@H]1O
InChIInChI=1S/C14H26O3/c1-3-4-5-6-11(15)7-8-12-10(2)13(16)9-14(12)17/h7-8,10-17H,3-6,9H2,1-2H3/b8-7+/t10?,11-,12+,13-,14+/m0/s1
InChIKeyYBNTXXYWSLOQEX-NTEKPBOKSA-N
XLogP1.86
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
(2R,3aS,4R,5S,6aR)-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 11886792
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11164145
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 122176725
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
5-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-4-oxopentanoic acid
CID 5283084
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
(1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one
CID 54068951
(3aS,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57184568
7-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-6-oxoheptanoic acid
CID 1866
(Z)-5-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoic acid
CID 52921877

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol?
The IUPAC name of (1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol (CID 129157345) is (1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol.
What is the SMILES notation for (1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol?
The canonical SMILES for (1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol is CCCCC[C@H](O)/C=C/[C@@H]1C(C)[C@@H](O)C[C@H]1O.
What is the InChIKey of (1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol?
The InChIKey is YBNTXXYWSLOQEX-NTEKPBOKSA-N. The full InChI is InChI=1S/C14H26O3/c1-3-4-5-6-11(15)7-8-12-10(2)13(16)9-14(12)17/h7-8,10-17H,3-6,9H2,1-2H3/b8-7+/t10?,11-,12+,13-,14+/m0/s1.
What are the key properties of (1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol?
(1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol has a molecular weight of 242.36 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol is sourced from PubChem (CID 129157345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).