(1S,2R,4R,5S,8R,9S,12S,13R)-pentacyclo[11.2.2.15,8.02,12.04,9]octadeca-6,14-dien-3-one

C18H22O — CID 16744401

IUPAC(1S,2R,4R,5S,8R,9S,12S,13R)-pentacyclo[11.2.2.15,8.02,12.04,9]octadeca-6,14-dien-3-one
SMILESO=C1[C@H]2[C@@H](CC[C@@H]3[C@H]1[C@@H]1C=C[C@H]3C1)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C18H22O/c19-18-16-11-3-1-10(2-4-11)14(16)7-8-15-12-5-6-13(9-12)17(15)18/h1,3,5-6,10-17H,2,4,7-9H2/t10-,11+,12-,13+,14-,15-,16+,17+/m0/s1
InChIKeyBMKSNWZJVWOIHJ-RZBQFHKBSA-N
MW254.37 g/mol
LogP3.62
Rot. Bonds

About (1S,2R,4R,5S,8R,9S,12S,13R)-pentacyclo[11.2.2.15,8.02,12.04,9]octadeca-6,14-dien-3-one

(1S,2R,4R,5S,8R,9S,12S,13R)-pentacyclo[11.2.2.15,8.02,12.04,9]octadeca-6,14-dien-3-one (PubChem CID 16744401) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,2R,4R,5S,8R,9S,12S,13R)-pentacyclo[11.2.2.15,8.02,12.04,9]octadeca-6,14-dien-3-one.

Molecular Properties

Compound Name(1S,2R,4R,5S,8R,9S,12S,13R)-pentacyclo[11.2.2.15,8.02,12.04,9]octadeca-6,14-dien-3-one
PubChem CID16744401
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name(1S,2R,4R,5S,8R,9S,12S,13R)-pentacyclo[11.2.2.15,8.02,12.04,9]octadeca-6,14-dien-3-one
SMILESO=C1[C@H]2[C@@H](CC[C@@H]3[C@H]1[C@@H]1C=C[C@H]3C1)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C18H22O/c19-18-16-11-3-1-10(2-4-11)14(16)7-8-15-12-5-6-13(9-12)17(15)18/h1,3,5-6,10-17H,2,4,7-9H2/t10-,11+,12-,13+,14-,15-,16+,17+/m0/s1
InChIKeyBMKSNWZJVWOIHJ-RZBQFHKBSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2R,4R,5S,8R,9S,12S,13R)-pentacyclo[11.2.2.15,8.02,12.04,9]octadeca-6,14-dien-3-one 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

(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
(1S,2S,4S,7S,8R)-4-benzyltricyclo[6.2.1.02,7]undec-9-en-3-one
CID 14565057
(1S,2S,7R,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one
CID 122234156
4-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
CID 22342326
pentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene
CID 23448609
(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
CID 98478068
(1R,2S,7R,8S)-tricyclo[6.2.2.02,7]dodec-9-en-3-one
CID 11217553
tricyclo[5.2.1.02,6]dec-8-en-4-one
CID 548712
4,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 5067256
(1R,2R,7R,8R)-4,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 18556027
(1S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11321038

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,8R,9S,12S,13R)-pentacyclo[11.2.2.15,8.02,12.04,9]octadeca-6,14-dien-3-one?
The IUPAC name of (1S,2R,4R,5S,8R,9S,12S,13R)-pentacyclo[11.2.2.15,8.02,12.04,9]octadeca-6,14-dien-3-one (CID 16744401) is (1S,2R,4R,5S,8R,9S,12S,13R)-pentacyclo[11.2.2.15,8.02,12.04,9]octadeca-6,14-dien-3-one.
What is the SMILES notation for (1S,2R,4R,5S,8R,9S,12S,13R)-pentacyclo[11.2.2.15,8.02,12.04,9]octadeca-6,14-dien-3-one?
The canonical SMILES for (1S,2R,4R,5S,8R,9S,12S,13R)-pentacyclo[11.2.2.15,8.02,12.04,9]octadeca-6,14-dien-3-one is O=C1[C@H]2[C@@H](CC[C@@H]3[C@H]1[C@@H]1C=C[C@H]3C1)[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1S,2R,4R,5S,8R,9S,12S,13R)-pentacyclo[11.2.2.15,8.02,12.04,9]octadeca-6,14-dien-3-one?
The InChIKey is BMKSNWZJVWOIHJ-RZBQFHKBSA-N. The full InChI is InChI=1S/C18H22O/c19-18-16-11-3-1-10(2-4-11)14(16)7-8-15-12-5-6-13(9-12)17(15)18/h1,3,5-6,10-17H,2,4,7-9H2/t10-,11+,12-,13+,14-,15-,16+,17+/m0/s1.
What are the key properties of (1S,2R,4R,5S,8R,9S,12S,13R)-pentacyclo[11.2.2.15,8.02,12.04,9]octadeca-6,14-dien-3-one?
(1S,2R,4R,5S,8R,9S,12S,13R)-pentacyclo[11.2.2.15,8.02,12.04,9]octadeca-6,14-dien-3-one has a molecular weight of 254.37 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S,8R,9S,12S,13R)-pentacyclo[11.2.2.15,8.02,12.04,9]octadeca-6,14-dien-3-one is sourced from PubChem (CID 16744401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).