(1S,5R,6R,7R)-6-tert-butyltricyclo[5.4.0.01,5]undecan-8-one

C15H24O — CID 102446629

IUPAC(1S,5R,6R,7R)-6-tert-butyltricyclo[5.4.0.01,5]undecan-8-one
SMILESCC(C)(C)[C@@H]1[C@H]2CCC[C@]23CCCC(=O)[C@H]13
InChIInChI=1S/C15H24O/c1-14(2,3)12-10-6-4-8-15(10)9-5-7-11(16)13(12)15/h10,12-13H,4-9H2,1-3H3/t10-,12-,13-,15+/m1/s1
InChIKeyJKSOZQGKXBIVPZ-OPQSFPLASA-N
MW220.36 g/mol
LogP3.82
Rot. Bonds

About (1S,5R,6R,7R)-6-tert-butyltricyclo[5.4.0.01,5]undecan-8-one

(1S,5R,6R,7R)-6-tert-butyltricyclo[5.4.0.01,5]undecan-8-one (PubChem CID 102446629) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (1S,5R,6R,7R)-6-tert-butyltricyclo[5.4.0.01,5]undecan-8-one.

Molecular Properties

Compound Name(1S,5R,6R,7R)-6-tert-butyltricyclo[5.4.0.01,5]undecan-8-one
PubChem CID102446629
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(1S,5R,6R,7R)-6-tert-butyltricyclo[5.4.0.01,5]undecan-8-one
SMILESCC(C)(C)[C@@H]1[C@H]2CCC[C@]23CCCC(=O)[C@H]13
InChIInChI=1S/C15H24O/c1-14(2,3)12-10-6-4-8-15(10)9-5-7-11(16)13(12)15/h10,12-13H,4-9H2,1-3H3/t10-,12-,13-,15+/m1/s1
InChIKeyJKSOZQGKXBIVPZ-OPQSFPLASA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,5R,6R,7R)-6-tert-butyltricyclo[5.4.0.01,5]undecan-8-one with MolForge

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Related Compounds

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CID 100979863
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CID 13122871
(1R,2R,6S,7R)-1-(iodomethyl)-4,4-dimethyltricyclo[5.4.0.02,6]undecan-8-one
CID 10382065
(1R,5S,8S)-tricyclo[6.3.0.01,5]undecan-4-one
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(1S,8S)-9,9-dichlorobicyclo[6.1.0]nonan-2-one
CID 131863097
(5S,6S)-tricyclo[4.3.0.01,5]nonane
CID 144518883
(3aR,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59084008
3,3-dimethyltricyclo[4.4.0.01,5]decan-4-one
CID 130029675
1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 142927693
(1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one
CID 134924832
(1S,3aR,7aS)-1-(2,2-dimethylpropoxy)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 70880092
6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7R)-6-tert-butyltricyclo[5.4.0.01,5]undecan-8-one?
The IUPAC name of (1S,5R,6R,7R)-6-tert-butyltricyclo[5.4.0.01,5]undecan-8-one (CID 102446629) is (1S,5R,6R,7R)-6-tert-butyltricyclo[5.4.0.01,5]undecan-8-one.
What is the SMILES notation for (1S,5R,6R,7R)-6-tert-butyltricyclo[5.4.0.01,5]undecan-8-one?
The canonical SMILES for (1S,5R,6R,7R)-6-tert-butyltricyclo[5.4.0.01,5]undecan-8-one is CC(C)(C)[C@@H]1[C@H]2CCC[C@]23CCCC(=O)[C@H]13.
What is the InChIKey of (1S,5R,6R,7R)-6-tert-butyltricyclo[5.4.0.01,5]undecan-8-one?
The InChIKey is JKSOZQGKXBIVPZ-OPQSFPLASA-N. The full InChI is InChI=1S/C15H24O/c1-14(2,3)12-10-6-4-8-15(10)9-5-7-11(16)13(12)15/h10,12-13H,4-9H2,1-3H3/t10-,12-,13-,15+/m1/s1.
What are the key properties of (1S,5R,6R,7R)-6-tert-butyltricyclo[5.4.0.01,5]undecan-8-one?
(1S,5R,6R,7R)-6-tert-butyltricyclo[5.4.0.01,5]undecan-8-one has a molecular weight of 220.36 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7R)-6-tert-butyltricyclo[5.4.0.01,5]undecan-8-one is sourced from PubChem (CID 102446629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).