14-propan-2-ylidene-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione

C17H18O3 — CID 13094676

IUPAC14-propan-2-ylidene-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
SMILESCC(C)=C1C2C3=C(C4CCC3C4)C1C1C(=O)OC(=O)C21
InChIInChI=1S/C17H18O3/c1-6(2)9-12-10-7-3-4-8(5-7)11(10)13(9)15-14(12)16(18)20-17(15)19/h7-8,12-15H,3-5H2,1-2H3
InChIKeyLYTGSSQGAGFBTP-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.62
Rot. Bonds

About 14-propan-2-ylidene-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione

14-propan-2-ylidene-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione (PubChem CID 13094676) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 14-propan-2-ylidene-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione.

Molecular Properties

Compound Name14-propan-2-ylidene-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
PubChem CID13094676
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name14-propan-2-ylidene-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
SMILESCC(C)=C1C2C3=C(C4CCC3C4)C1C1C(=O)OC(=O)C21
InChIInChI=1S/C17H18O3/c1-6(2)9-12-10-7-3-4-8(5-7)11(10)13(9)15-14(12)16(18)20-17(15)19/h7-8,12-15H,3-5H2,1-2H3
InChIKeyLYTGSSQGAGFBTP-UHFFFAOYSA-N
XLogP2.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 14-propan-2-ylidene-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
CID 12651755
(1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
CID 98557799
(1R,2R,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 87491240
(1R,3S,6S,8R)-11-propan-2-ylidenetetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
CID 125036274
(1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 98047957
12-oxapentacyclo[7.5.1.13,7.02,8.010,14]hexadec-2(8)-ene-11,13-dione
CID 117070396
7-propan-2-ylidenebicyclo[2.2.1]heptane
CID 11073488
bis(4-oxatricyclo[5.2.1.02,6]decane-3,5-dione);trimethyl(trimethylsilyloxy)silane
CID 159492818
4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
CID 20681928
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048036
4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 549393
(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
CID 130369269

Frequently Asked Questions

What is the IUPAC name of 14-propan-2-ylidene-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione?
The IUPAC name of 14-propan-2-ylidene-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione (CID 13094676) is 14-propan-2-ylidene-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione.
What is the SMILES notation for 14-propan-2-ylidene-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione?
The canonical SMILES for 14-propan-2-ylidene-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione is CC(C)=C1C2C3=C(C4CCC3C4)C1C1C(=O)OC(=O)C21.
What is the InChIKey of 14-propan-2-ylidene-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione?
The InChIKey is LYTGSSQGAGFBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-6(2)9-12-10-7-3-4-8(5-7)11(10)13(9)15-14(12)16(18)20-17(15)19/h7-8,12-15H,3-5H2,1-2H3.
What are the key properties of 14-propan-2-ylidene-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione?
14-propan-2-ylidene-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione has a molecular weight of 270.33 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-propan-2-ylidene-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione is sourced from PubChem (CID 13094676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).