(1S,4S,5R,6S,8S)-3,3-dimethyl-11-methylidenetetracyclo[6.3.0.01,5.04,6]undecan-7-one

C14H18O — CID 102060571

IUPAC(1S,4S,5R,6S,8S)-3,3-dimethyl-11-methylidenetetracyclo[6.3.0.01,5.04,6]undecan-7-one
SMILESC=C1CC[C@@H]2C(=O)[C@H]3[C@@H]4[C@H]3[C@]12CC4(C)C
InChIInChI=1S/C14H18O/c1-7-4-5-8-12(15)9-10-11(9)14(7,8)6-13(10,2)3/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-,11+,14-/m1/s1
InChIKeyLLIFSYMEGPBXIG-AHMQBVQWSA-N
MW202.30 g/mol
LogP2.81
Rot. Bonds

About (1S,4S,5R,6S,8S)-3,3-dimethyl-11-methylidenetetracyclo[6.3.0.01,5.04,6]undecan-7-one

(1S,4S,5R,6S,8S)-3,3-dimethyl-11-methylidenetetracyclo[6.3.0.01,5.04,6]undecan-7-one (PubChem CID 102060571) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is (1S,4S,5R,6S,8S)-3,3-dimethyl-11-methylidenetetracyclo[6.3.0.01,5.04,6]undecan-7-one.

Molecular Properties

Compound Name(1S,4S,5R,6S,8S)-3,3-dimethyl-11-methylidenetetracyclo[6.3.0.01,5.04,6]undecan-7-one
PubChem CID102060571
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name(1S,4S,5R,6S,8S)-3,3-dimethyl-11-methylidenetetracyclo[6.3.0.01,5.04,6]undecan-7-one
SMILESC=C1CC[C@@H]2C(=O)[C@H]3[C@@H]4[C@H]3[C@]12CC4(C)C
InChIInChI=1S/C14H18O/c1-7-4-5-8-12(15)9-10-11(9)14(7,8)6-13(10,2)3/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-,11+,14-/m1/s1
InChIKeyLLIFSYMEGPBXIG-AHMQBVQWSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,6S,8S)-3,3-dimethyl-11-methylidenetetracyclo[6.3.0.01,5.04,6]undecan-7-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

(1R,5R)-1-chloro-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one
CID 14321803
(3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione
CID 130992542
(1S,5R,6S,9S)-9,11,11-trimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-4-one
CID 23328366
8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one
CID 16752846
2,2-dimethyl-3-methylidenecyclopentan-1-one
CID 130031210
(3S)-3-methyl-2-methylidenecyclopentan-1-one
CID 11789153
(3aS,3bR,6aR,7aS)-4,4,6a-trimethyl-3-methylidene-2,3a,3b,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-one
CID 71813924
(1S,6Z)-11,11-dimethyl-8-methylidenebicyclo[5.3.1]undec-6-en-2-one
CID 177435836
4,12,12-trimethyl-9-methylidenetricyclo[8.2.0.04,6]dodecan-5-one
CID 14697674
2-methylidene-3-[(Z)-prop-1-enyl]cyclopentan-1-one
CID 5384425
(4R)-4-bromo-3,3-dimethyl-2-methylidenecyclohexan-1-one
CID 132551745
4,4,7,7-tetramethylcyclononan-1-one
CID 21241719

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6S,8S)-3,3-dimethyl-11-methylidenetetracyclo[6.3.0.01,5.04,6]undecan-7-one?
The IUPAC name of (1S,4S,5R,6S,8S)-3,3-dimethyl-11-methylidenetetracyclo[6.3.0.01,5.04,6]undecan-7-one (CID 102060571) is (1S,4S,5R,6S,8S)-3,3-dimethyl-11-methylidenetetracyclo[6.3.0.01,5.04,6]undecan-7-one.
What is the SMILES notation for (1S,4S,5R,6S,8S)-3,3-dimethyl-11-methylidenetetracyclo[6.3.0.01,5.04,6]undecan-7-one?
The canonical SMILES for (1S,4S,5R,6S,8S)-3,3-dimethyl-11-methylidenetetracyclo[6.3.0.01,5.04,6]undecan-7-one is C=C1CC[C@@H]2C(=O)[C@H]3[C@@H]4[C@H]3[C@]12CC4(C)C.
What is the InChIKey of (1S,4S,5R,6S,8S)-3,3-dimethyl-11-methylidenetetracyclo[6.3.0.01,5.04,6]undecan-7-one?
The InChIKey is LLIFSYMEGPBXIG-AHMQBVQWSA-N. The full InChI is InChI=1S/C14H18O/c1-7-4-5-8-12(15)9-10-11(9)14(7,8)6-13(10,2)3/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-,11+,14-/m1/s1.
What are the key properties of (1S,4S,5R,6S,8S)-3,3-dimethyl-11-methylidenetetracyclo[6.3.0.01,5.04,6]undecan-7-one?
(1S,4S,5R,6S,8S)-3,3-dimethyl-11-methylidenetetracyclo[6.3.0.01,5.04,6]undecan-7-one has a molecular weight of 202.30 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6S,8S)-3,3-dimethyl-11-methylidenetetracyclo[6.3.0.01,5.04,6]undecan-7-one is sourced from PubChem (CID 102060571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).