6-chloro-8-(3-hydroxyoct-1-enyl)-2-oxabicyclo[3.2.1]octan-3-one

C15H23ClO3 — CID 71372806

IUPAC6-chloro-8-(3-hydroxyoct-1-enyl)-2-oxabicyclo[3.2.1]octan-3-one
SMILESCCCCCC(O)C=CC1C2CC(Cl)C1CC(=O)O2
InChIInChI=1S/C15H23ClO3/c1-2-3-4-5-10(17)6-7-11-12-8-15(18)19-14(11)9-13(12)16/h6-7,10-14,17H,2-5,8-9H2,1H3
InChIKeyLJZQFRJTHVKRFP-UHFFFAOYSA-N
MW286.80 g/mol
LogP3.04
Rot. Bonds6

About 6-chloro-8-(3-hydroxyoct-1-enyl)-2-oxabicyclo[3.2.1]octan-3-one

6-chloro-8-(3-hydroxyoct-1-enyl)-2-oxabicyclo[3.2.1]octan-3-one (PubChem CID 71372806) has the molecular formula C15H23ClO3 and a molecular weight of 286.80 g/mol. Its IUPAC name is 6-chloro-8-(3-hydroxyoct-1-enyl)-2-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name6-chloro-8-(3-hydroxyoct-1-enyl)-2-oxabicyclo[3.2.1]octan-3-one
PubChem CID71372806
Molecular FormulaC15H23ClO3
Molecular Weight286.80 g/mol
Exact Mass286.13
IUPAC Name6-chloro-8-(3-hydroxyoct-1-enyl)-2-oxabicyclo[3.2.1]octan-3-one
SMILESCCCCCC(O)C=CC1C2CC(Cl)C1CC(=O)O2
InChIInChI=1S/C15H23ClO3/c1-2-3-4-5-10(17)6-7-11-12-8-15(18)19-14(11)9-13(12)16/h6-7,10-14,17H,2-5,8-9H2,1H3
InChIKeyLJZQFRJTHVKRFP-UHFFFAOYSA-N
XLogP3.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4S,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 124762356
(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59046269
(3aR,6aS)-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;chloromethane
CID 143714113
11-hydroxy-13-(3-hydroxyoct-1-enyl)-2-oxabicyclo[8.2.1]tridec-7-en-3-one
CID 53394193
[(3aR,4R)-4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 59941496
[(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 56618537
(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
(1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one
CID 54068951
5-[(1S,3S,7R,8S,10S)-10-[(3S)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-ylidene]hexanoic acid
CID 57050443
(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 56974771
5-fluoro-5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 57035511
(3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70580665

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-(3-hydroxyoct-1-enyl)-2-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of 6-chloro-8-(3-hydroxyoct-1-enyl)-2-oxabicyclo[3.2.1]octan-3-one (CID 71372806) is 6-chloro-8-(3-hydroxyoct-1-enyl)-2-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 6-chloro-8-(3-hydroxyoct-1-enyl)-2-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 6-chloro-8-(3-hydroxyoct-1-enyl)-2-oxabicyclo[3.2.1]octan-3-one is CCCCCC(O)C=CC1C2CC(Cl)C1CC(=O)O2.
What is the InChIKey of 6-chloro-8-(3-hydroxyoct-1-enyl)-2-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is LJZQFRJTHVKRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO3/c1-2-3-4-5-10(17)6-7-11-12-8-15(18)19-14(11)9-13(12)16/h6-7,10-14,17H,2-5,8-9H2,1H3.
What are the key properties of 6-chloro-8-(3-hydroxyoct-1-enyl)-2-oxabicyclo[3.2.1]octan-3-one?
6-chloro-8-(3-hydroxyoct-1-enyl)-2-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 286.80 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-(3-hydroxyoct-1-enyl)-2-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 71372806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).