6a-[(E,3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]thiophen-5-ol

C15H26O2S — CID 141034308

IUPAC6a-[(E,3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]thiophen-5-ol
SMILESCCCCC[C@H](O)/C=C/C12CC(O)CC1CCS2
InChIInChI=1S/C15H26O2S/c1-2-3-4-5-13(16)6-8-15-11-14(17)10-12(15)7-9-18-15/h6,8,12-14,16-17H,2-5,7,9-11H2,1H3/b8-6+/t12?,13-,14?,15?/m0/s1
InChIKeyGFGVFLRKOGZLDA-ZUBASSFBSA-N
MW270.44 g/mol
LogP3.13
Rot. Bonds6

About 6a-[(E,3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]thiophen-5-ol

6a-[(E,3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]thiophen-5-ol (PubChem CID 141034308) has the molecular formula C15H26O2S and a molecular weight of 270.44 g/mol. Its IUPAC name is 6a-[(E,3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]thiophen-5-ol.

Molecular Properties

Compound Name6a-[(E,3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]thiophen-5-ol
PubChem CID141034308
Molecular FormulaC15H26O2S
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Name6a-[(E,3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]thiophen-5-ol
SMILESCCCCC[C@H](O)/C=C/C12CC(O)CC1CCS2
InChIInChI=1S/C15H26O2S/c1-2-3-4-5-13(16)6-8-15-11-14(17)10-12(15)7-9-18-15/h6,8,12-14,16-17H,2-5,7,9-11H2,1H3/b8-6+/t12?,13-,14?,15?/m0/s1
InChIKeyGFGVFLRKOGZLDA-ZUBASSFBSA-N
XLogP3.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6a-[(E,3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]thiophen-5-ol with MolForge

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Related Compounds

6a-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol
CID 91510295
(1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol
CID 129157345
(E)-non-2-ene-1,4-diol
CID 14106146
octadec-3-en-5-ol
CID 144649733
(E,4R)-non-2-ene-1,4-diol
CID 11030095
trans-(1R,2R)-2-(6-hydroxyhexyl)-2-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-ol
CID 70620028
henicos-7-en-6-ol
CID 91409967
(3S)-1-iodooct-1-en-3-ol
CID 54007858
(3R)-1-iodooct-1-en-3-ol
CID 54007857
(E,3S)-1-iodooct-1-en-3-ol
CID 10988815
(E)-1-chlorooct-1-en-3-ol
CID 14723484
(Z)-undec-2-en-4-ol
CID 14320443

Frequently Asked Questions

What is the IUPAC name of 6a-[(E,3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]thiophen-5-ol?
The IUPAC name of 6a-[(E,3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]thiophen-5-ol (CID 141034308) is 6a-[(E,3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]thiophen-5-ol.
What is the SMILES notation for 6a-[(E,3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]thiophen-5-ol?
The canonical SMILES for 6a-[(E,3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]thiophen-5-ol is CCCCC[C@H](O)/C=C/C12CC(O)CC1CCS2.
What is the InChIKey of 6a-[(E,3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]thiophen-5-ol?
The InChIKey is GFGVFLRKOGZLDA-ZUBASSFBSA-N. The full InChI is InChI=1S/C15H26O2S/c1-2-3-4-5-13(16)6-8-15-11-14(17)10-12(15)7-9-18-15/h6,8,12-14,16-17H,2-5,7,9-11H2,1H3/b8-6+/t12?,13-,14?,15?/m0/s1.
What are the key properties of 6a-[(E,3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]thiophen-5-ol?
6a-[(E,3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]thiophen-5-ol has a molecular weight of 270.44 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-[(E,3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]thiophen-5-ol is sourced from PubChem (CID 141034308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).