(1S,2R,7S,8R)-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one

C15H22O — CID 15143901

IUPAC(1S,2R,7S,8R)-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one
SMILESC=C1C(=O)C[C@H]2[C@H]3[C@@H]1[C@]2(C)CCCC3(C)C
InChIInChI=1S/C15H22O/c1-9-11(16)8-10-13-12(9)15(10,4)7-5-6-14(13,2)3/h10,12-13H,1,5-8H2,2-4H3/t10-,12+,13-,15+/m0/s1
InChIKeyMIJOZYYZCMBCHF-QMPIGLIWSA-N
MW218.34 g/mol
LogP3.59
Rot. Bonds

About (1S,2R,7S,8R)-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one

(1S,2R,7S,8R)-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one (PubChem CID 15143901) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1S,2R,7S,8R)-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one.

Molecular Properties

Compound Name(1S,2R,7S,8R)-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one
PubChem CID15143901
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1S,2R,7S,8R)-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one
SMILESC=C1C(=O)C[C@H]2[C@H]3[C@@H]1[C@]2(C)CCCC3(C)C
InChIInChI=1S/C15H22O/c1-9-11(16)8-10-13-12(9)15(10,4)7-5-6-14(13,2)3/h10,12-13H,1,5-8H2,2-4H3/t10-,12+,13-,15+/m0/s1
InChIKeyMIJOZYYZCMBCHF-QMPIGLIWSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8R)-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one?
The IUPAC name of (1S,2R,7S,8R)-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one (CID 15143901) is (1S,2R,7S,8R)-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one.
What is the SMILES notation for (1S,2R,7S,8R)-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one?
The canonical SMILES for (1S,2R,7S,8R)-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one is C=C1C(=O)C[C@H]2[C@H]3[C@@H]1[C@]2(C)CCCC3(C)C.
What is the InChIKey of (1S,2R,7S,8R)-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one?
The InChIKey is MIJOZYYZCMBCHF-QMPIGLIWSA-N. The full InChI is InChI=1S/C15H22O/c1-9-11(16)8-10-13-12(9)15(10,4)7-5-6-14(13,2)3/h10,12-13H,1,5-8H2,2-4H3/t10-,12+,13-,15+/m0/s1.
What are the key properties of (1S,2R,7S,8R)-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one?
(1S,2R,7S,8R)-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one has a molecular weight of 218.34 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8R)-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one is sourced from PubChem (CID 15143901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).