(1S,4R,5S,7S,10R,11S)-5,10,11-trimethyltetracyclo[5.3.1.11,4.05,11]dodecan-8-one

C15H22O — CID 11665700

IUPAC(1S,4R,5S,7S,10R,11S)-5,10,11-trimethyltetracyclo[5.3.1.11,4.05,11]dodecan-8-one
SMILESC[C@@H]1CC(=O)[C@H]2C[C@@]3(C)[C@@H]4CC[C@@]1(C4)[C@@]23C
InChIInChI=1S/C15H22O/c1-9-6-12(16)11-8-13(2)10-4-5-15(9,7-10)14(11,13)3/h9-11H,4-8H2,1-3H3/t9-,10-,11-,13+,14+,15+/m1/s1
InChIKeyBUQAGRKDLWAMSQ-OUMODKTKSA-N
MW218.34 g/mol
LogP3.43
Rot. Bonds

About (1S,4R,5S,7S,10R,11S)-5,10,11-trimethyltetracyclo[5.3.1.11,4.05,11]dodecan-8-one

(1S,4R,5S,7S,10R,11S)-5,10,11-trimethyltetracyclo[5.3.1.11,4.05,11]dodecan-8-one (PubChem CID 11665700) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1S,4R,5S,7S,10R,11S)-5,10,11-trimethyltetracyclo[5.3.1.11,4.05,11]dodecan-8-one.

Molecular Properties

Compound Name(1S,4R,5S,7S,10R,11S)-5,10,11-trimethyltetracyclo[5.3.1.11,4.05,11]dodecan-8-one
PubChem CID11665700
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1S,4R,5S,7S,10R,11S)-5,10,11-trimethyltetracyclo[5.3.1.11,4.05,11]dodecan-8-one
SMILESC[C@@H]1CC(=O)[C@H]2C[C@@]3(C)[C@@H]4CC[C@@]1(C4)[C@@]23C
InChIInChI=1S/C15H22O/c1-9-6-12(16)11-8-13(2)10-4-5-15(9,7-10)14(11,13)3/h9-11H,4-8H2,1-3H3/t9-,10-,11-,13+,14+,15+/m1/s1
InChIKeyBUQAGRKDLWAMSQ-OUMODKTKSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,4R,5S,7S,10R,11S)-5,10,11-trimethyltetracyclo[5.3.1.11,4.05,11]dodecan-8-one with MolForge

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Related Compounds

(4S,7S,11R)-5,11-dimethyltetracyclo[5.3.1.11,4.05,11]dodecan-8-one
CID 135044248
(1S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
CID 6560191
(1R,2S,6S,9S)-2,6-dimethyltricyclo[7.2.1.01,6]dodecan-8-one
CID 10536289
sulfane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 174955464
(1R,3R,6S,7R,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecane-3,7-diol
CID 15484337
(1R,4aS,4bR,6S,8aS,10aR)-4b-hydroxy-1,4a,6-trimethyl-9-oxo-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 101351136
(1S,6R)-1-methylbicyclo[4.2.0]octane-2,5-dione
CID 130906162
(1R,2R,5R,8R)-2,7,7-trimethyl-6-methylidenetricyclo[6.2.1.01,5]undecan-3-one
CID 162404696
1,6a-dimethyl-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 67388384
(1R,4R)-1,5-dimethylbicyclo[2.2.2]octan-2-one
CID 130834339
(4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 135046117
2-methyl-5-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328359

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,7S,10R,11S)-5,10,11-trimethyltetracyclo[5.3.1.11,4.05,11]dodecan-8-one?
The IUPAC name of (1S,4R,5S,7S,10R,11S)-5,10,11-trimethyltetracyclo[5.3.1.11,4.05,11]dodecan-8-one (CID 11665700) is (1S,4R,5S,7S,10R,11S)-5,10,11-trimethyltetracyclo[5.3.1.11,4.05,11]dodecan-8-one.
What is the SMILES notation for (1S,4R,5S,7S,10R,11S)-5,10,11-trimethyltetracyclo[5.3.1.11,4.05,11]dodecan-8-one?
The canonical SMILES for (1S,4R,5S,7S,10R,11S)-5,10,11-trimethyltetracyclo[5.3.1.11,4.05,11]dodecan-8-one is C[C@@H]1CC(=O)[C@H]2C[C@@]3(C)[C@@H]4CC[C@@]1(C4)[C@@]23C.
What is the InChIKey of (1S,4R,5S,7S,10R,11S)-5,10,11-trimethyltetracyclo[5.3.1.11,4.05,11]dodecan-8-one?
The InChIKey is BUQAGRKDLWAMSQ-OUMODKTKSA-N. The full InChI is InChI=1S/C15H22O/c1-9-6-12(16)11-8-13(2)10-4-5-15(9,7-10)14(11,13)3/h9-11H,4-8H2,1-3H3/t9-,10-,11-,13+,14+,15+/m1/s1.
What are the key properties of (1S,4R,5S,7S,10R,11S)-5,10,11-trimethyltetracyclo[5.3.1.11,4.05,11]dodecan-8-one?
(1S,4R,5S,7S,10R,11S)-5,10,11-trimethyltetracyclo[5.3.1.11,4.05,11]dodecan-8-one has a molecular weight of 218.34 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,7S,10R,11S)-5,10,11-trimethyltetracyclo[5.3.1.11,4.05,11]dodecan-8-one is sourced from PubChem (CID 11665700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).