(1S,2R,6S,7S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecan-4-one

C15H22O — CID 101357023

IUPAC(1S,2R,6S,7S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecan-4-one
SMILESC=C1CC[C@@]2(C)C[C@@H]1[C@]1(C)CC(=O)C[C@]21C
InChIInChI=1S/C15H22O/c1-10-5-6-13(2)9-12(10)14(3)7-11(16)8-15(13,14)4/h12H,1,5-9H2,2-4H3/t12-,13-,14-,15+/m0/s1
InChIKeyQDOQZVPLNFNMPI-ZQDZILKHSA-N
MW218.34 g/mol
LogP3.74
Rot. Bonds

About (1S,2R,6S,7S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecan-4-one

(1S,2R,6S,7S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecan-4-one (PubChem CID 101357023) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1S,2R,6S,7S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecan-4-one.

Molecular Properties

Compound Name(1S,2R,6S,7S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecan-4-one
PubChem CID101357023
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1S,2R,6S,7S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecan-4-one
SMILESC=C1CC[C@@]2(C)C[C@@H]1[C@]1(C)CC(=O)C[C@]21C
InChIInChI=1S/C15H22O/c1-10-5-6-13(2)9-12(10)14(3)7-11(16)8-15(13,14)4/h12H,1,5-9H2,2-4H3/t12-,13-,14-,15+/m0/s1
InChIKeyQDOQZVPLNFNMPI-ZQDZILKHSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecan-4-one?
The IUPAC name of (1S,2R,6S,7S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecan-4-one (CID 101357023) is (1S,2R,6S,7S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecan-4-one.
What is the SMILES notation for (1S,2R,6S,7S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecan-4-one?
The canonical SMILES for (1S,2R,6S,7S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecan-4-one is C=C1CC[C@@]2(C)C[C@@H]1[C@]1(C)CC(=O)C[C@]21C.
What is the InChIKey of (1S,2R,6S,7S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecan-4-one?
The InChIKey is QDOQZVPLNFNMPI-ZQDZILKHSA-N. The full InChI is InChI=1S/C15H22O/c1-10-5-6-13(2)9-12(10)14(3)7-11(16)8-15(13,14)4/h12H,1,5-9H2,2-4H3/t12-,13-,14-,15+/m0/s1.
What are the key properties of (1S,2R,6S,7S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecan-4-one?
(1S,2R,6S,7S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecan-4-one has a molecular weight of 218.34 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecan-4-one is sourced from PubChem (CID 101357023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).