11-hydroxy-13-(3-hydroxyoct-1-enyl)-2-oxabicyclo[8.2.1]tridec-7-en-3-one

C20H32O4 — CID 53394193

IUPAC11-hydroxy-13-(3-hydroxyoct-1-enyl)-2-oxabicyclo[8.2.1]tridec-7-en-3-one
SMILESCCCCCC(O)C=CC1C2CC(O)C1CC=CCCCC(=O)O2
InChIInChI=1S/C20H32O4/c1-2-3-6-9-15(21)12-13-17-16-10-7-4-5-8-11-20(23)24-19(17)14-18(16)22/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3
InChIKeyKBFCVOAVUKWCPS-UHFFFAOYSA-N
MW336.47 g/mol
LogP3.52
Rot. Bonds6

About 11-hydroxy-13-(3-hydroxyoct-1-enyl)-2-oxabicyclo[8.2.1]tridec-7-en-3-one

11-hydroxy-13-(3-hydroxyoct-1-enyl)-2-oxabicyclo[8.2.1]tridec-7-en-3-one (PubChem CID 53394193) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 11-hydroxy-13-(3-hydroxyoct-1-enyl)-2-oxabicyclo[8.2.1]tridec-7-en-3-one.

Molecular Properties

Compound Name11-hydroxy-13-(3-hydroxyoct-1-enyl)-2-oxabicyclo[8.2.1]tridec-7-en-3-one
PubChem CID53394193
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name11-hydroxy-13-(3-hydroxyoct-1-enyl)-2-oxabicyclo[8.2.1]tridec-7-en-3-one
SMILESCCCCCC(O)C=CC1C2CC(O)C1CC=CCCCC(=O)O2
InChIInChI=1S/C20H32O4/c1-2-3-6-9-15(21)12-13-17-16-10-7-4-5-8-11-20(23)24-19(17)14-18(16)22/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3
InChIKeyKBFCVOAVUKWCPS-UHFFFAOYSA-N
XLogP3.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(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
6-chloro-8-(3-hydroxyoct-1-enyl)-2-oxabicyclo[3.2.1]octan-3-one
CID 71372806
[(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate
CID 156982834
3-[2-(1,4-dihydroxynon-2-enyl)cyclopropyl]cyclonon-5-en-1-one
CID 163110898
(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
(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
[(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (Z)-octadec-15-enoate
CID 156982316
(6Z,9R,10R)-9-(3-oxodecyl)-10-propan-2-yloxy-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
CID 122493470
[(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate
CID 156982005
[(1R,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,22,23,24,25-octahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 156980866

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-13-(3-hydroxyoct-1-enyl)-2-oxabicyclo[8.2.1]tridec-7-en-3-one?
The IUPAC name of 11-hydroxy-13-(3-hydroxyoct-1-enyl)-2-oxabicyclo[8.2.1]tridec-7-en-3-one (CID 53394193) is 11-hydroxy-13-(3-hydroxyoct-1-enyl)-2-oxabicyclo[8.2.1]tridec-7-en-3-one.
What is the SMILES notation for 11-hydroxy-13-(3-hydroxyoct-1-enyl)-2-oxabicyclo[8.2.1]tridec-7-en-3-one?
The canonical SMILES for 11-hydroxy-13-(3-hydroxyoct-1-enyl)-2-oxabicyclo[8.2.1]tridec-7-en-3-one is CCCCCC(O)C=CC1C2CC(O)C1CC=CCCCC(=O)O2.
What is the InChIKey of 11-hydroxy-13-(3-hydroxyoct-1-enyl)-2-oxabicyclo[8.2.1]tridec-7-en-3-one?
The InChIKey is KBFCVOAVUKWCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-6-9-15(21)12-13-17-16-10-7-4-5-8-11-20(23)24-19(17)14-18(16)22/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3.
What are the key properties of 11-hydroxy-13-(3-hydroxyoct-1-enyl)-2-oxabicyclo[8.2.1]tridec-7-en-3-one?
11-hydroxy-13-(3-hydroxyoct-1-enyl)-2-oxabicyclo[8.2.1]tridec-7-en-3-one has a molecular weight of 336.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-13-(3-hydroxyoct-1-enyl)-2-oxabicyclo[8.2.1]tridec-7-en-3-one is sourced from PubChem (CID 53394193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).