(1Z,3S,11S)-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one

C13H18O2 — CID 139250217

IUPAC(1Z,3S,11S)-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
SMILESO=C1CC2COC[C@H]2/C=C2/CCC[C@H]2C1
InChIInChI=1S/C13H18O2/c14-13-5-10-3-1-2-9(10)4-11-7-15-8-12(11)6-13/h4,10-12H,1-3,5-8H2/b9-4-/t10-,11+,12?/m0/s1
InChIKeyIVCHQSOZMPWIHO-INNAEGOISA-N
MW206.28 g/mol
LogP2.34
Rot. Bonds

About (1Z,3S,11S)-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one

(1Z,3S,11S)-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one (PubChem CID 139250217) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1Z,3S,11S)-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one.

Molecular Properties

Compound Name(1Z,3S,11S)-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
PubChem CID139250217
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1Z,3S,11S)-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
SMILESO=C1CC2COC[C@H]2/C=C2/CCC[C@H]2C1
InChIInChI=1S/C13H18O2/c14-13-5-10-3-1-2-9(10)4-11-7-15-8-12(11)6-13/h4,10-12H,1-3,5-8H2/b9-4-/t10-,11+,12?/m0/s1
InChIKeyIVCHQSOZMPWIHO-INNAEGOISA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1Z,3S,11S)-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one with MolForge

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Related Compounds

(3R)-3-methyl-3-(4-methylpent-3-enyl)-3a,4-dihydro-1H-cyclopenta[c]furan-5-one
CID 24779709
4-(3-oxobutyl)-3-[(E)-prop-1-enyl]tetrahydrofuran-2-one
CID 86573696
4-Oxatricyclo[5.2.1.02,6]dec-1(9)-en-10-one
CID 91084393
(3aR,8Z,9aS)-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]furan-5-one
CID 101073213
(3aR,8Z,9aS)-9a-methyl-1,3,3a,4,6,7-hexahydrocycloocta[c]furan-5-one
CID 139250210
(3aR,8Z,9aS)-3a-methyl-1,3,4,6,7,9a-hexahydrocycloocta[c]furan-5-one
CID 139250211
(1Z,3R,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
CID 139250218
1-(8-Methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-5-yl)ethanone
CID 139262218
1-(6-Methyl-8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-5-yl)ethanone
CID 139262220
(1Z,3S,7R,11S)-7-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
CID 101519724
(1Z,3R,7S,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
CID 101519731
5-pentyl-1,3,3a,6a-tetrahydro-4H-cyclopenta[c]furan-4-one
CID 13540146

Frequently Asked Questions

What is the IUPAC name of (1Z,3S,11S)-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one?
The IUPAC name of (1Z,3S,11S)-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one (CID 139250217) is (1Z,3S,11S)-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one.
What is the SMILES notation for (1Z,3S,11S)-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one?
The canonical SMILES for (1Z,3S,11S)-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one is O=C1CC2COC[C@H]2/C=C2/CCC[C@H]2C1.
What is the InChIKey of (1Z,3S,11S)-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one?
The InChIKey is IVCHQSOZMPWIHO-INNAEGOISA-N. The full InChI is InChI=1S/C13H18O2/c14-13-5-10-3-1-2-9(10)4-11-7-15-8-12(11)6-13/h4,10-12H,1-3,5-8H2/b9-4-/t10-,11+,12?/m0/s1.
What are the key properties of (1Z,3S,11S)-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one?
(1Z,3S,11S)-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one has a molecular weight of 206.28 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3S,11S)-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one is sourced from PubChem (CID 139250217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).