(1S,5R,6S,9S)-9,11,11-trimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-4-one

C15H22O — CID 23328366

IUPAC(1S,5R,6S,9S)-9,11,11-trimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-4-one
SMILESC=C1CC(=O)[C@@H]2[C@@H]3CC[C@H](C)[C@]12CC3(C)C
InChIInChI=1S/C15H22O/c1-9-5-6-11-13-12(16)7-10(2)15(9,13)8-14(11,3)4/h9,11,13H,2,5-8H2,1,3-4H3/t9-,11-,13-,15+/m0/s1
InChIKeyQTDSKVDYEZPPLI-YARBFKLUSA-N
MW218.34 g/mol
LogP3.59
Rot. Bonds

About (1S,5R,6S,9S)-9,11,11-trimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-4-one

(1S,5R,6S,9S)-9,11,11-trimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-4-one (PubChem CID 23328366) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1S,5R,6S,9S)-9,11,11-trimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-4-one.

Molecular Properties

Compound Name(1S,5R,6S,9S)-9,11,11-trimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-4-one
PubChem CID23328366
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1S,5R,6S,9S)-9,11,11-trimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-4-one
SMILESC=C1CC(=O)[C@@H]2[C@@H]3CC[C@H](C)[C@]12CC3(C)C
InChIInChI=1S/C15H22O/c1-9-5-6-11-13-12(16)7-10(2)15(9,13)8-14(11,3)4/h9,11,13H,2,5-8H2,1,3-4H3/t9-,11-,13-,15+/m0/s1
InChIKeyQTDSKVDYEZPPLI-YARBFKLUSA-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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5R,6S,9S)-9,11,11-trimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-4-one with MolForge

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Related Compounds

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3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one
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(1R,2R,5S,6R,9R)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
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(3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one
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CID 59084008
(1S,4S,5R,6S,8S)-3,3-dimethyl-11-methylidenetetracyclo[6.3.0.01,5.04,6]undecan-7-one
CID 102060571
1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 142927693
(1R,5R,11R)-3,3,11-trimethyltricyclo[6.3.0.01,5]undec-7-en-6-one
CID 10242024
2-acetyl-4-methylidenecyclopentane-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,9S)-9,11,11-trimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-4-one?
The IUPAC name of (1S,5R,6S,9S)-9,11,11-trimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-4-one (CID 23328366) is (1S,5R,6S,9S)-9,11,11-trimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-4-one.
What is the SMILES notation for (1S,5R,6S,9S)-9,11,11-trimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-4-one?
The canonical SMILES for (1S,5R,6S,9S)-9,11,11-trimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-4-one is C=C1CC(=O)[C@@H]2[C@@H]3CC[C@H](C)[C@]12CC3(C)C.
What is the InChIKey of (1S,5R,6S,9S)-9,11,11-trimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-4-one?
The InChIKey is QTDSKVDYEZPPLI-YARBFKLUSA-N. The full InChI is InChI=1S/C15H22O/c1-9-5-6-11-13-12(16)7-10(2)15(9,13)8-14(11,3)4/h9,11,13H,2,5-8H2,1,3-4H3/t9-,11-,13-,15+/m0/s1.
What are the key properties of (1S,5R,6S,9S)-9,11,11-trimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-4-one?
(1S,5R,6S,9S)-9,11,11-trimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-4-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,5R,6S,9S)-9,11,11-trimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-4-one is sourced from PubChem (CID 23328366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).