(1S,2S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one

C15H22O — CID 21124009

IUPAC(1S,2S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one
SMILESC[C@@H]1CC[C@@]23C[C@@H]1C(C)(C)C2=CC(=O)[C@H]3C
InChIInChI=1S/C15H22O/c1-9-5-6-15-8-11(9)14(3,4)13(15)7-12(16)10(15)2/h7,9-11H,5-6,8H2,1-4H3/t9-,10-,11+,15+/m1/s1
InChIKeyAPUWEDKORIDLJZ-OZWUEAAUSA-N
MW218.34 g/mol
LogP3.59
Rot. Bonds

About (1S,2S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one

(1S,2S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one (PubChem CID 21124009) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1S,2S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one.

Molecular Properties

Compound Name(1S,2S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one
PubChem CID21124009
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1S,2S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one
SMILESC[C@@H]1CC[C@@]23C[C@@H]1C(C)(C)C2=CC(=O)[C@H]3C
InChIInChI=1S/C15H22O/c1-9-5-6-15-8-11(9)14(3,4)13(15)7-12(16)10(15)2/h7,9-11H,5-6,8H2,1-4H3/t9-,10-,11+,15+/m1/s1
InChIKeyAPUWEDKORIDLJZ-OZWUEAAUSA-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

Analyze (1S,2S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one with MolForge

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Related Compounds

(1S,2S,8R)-2,7,7-trimethyl-6-methylidenetricyclo[6.2.1.01,5]undec-4-en-3-one
CID 162405215
(1S,5R,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-2-ene
CID 163000730
(1R,2S,6R,7S,8R)-6-(hydroxymethyl)-2,6,7-trimethyl-9-oxatricyclo[6.3.1.01,5]dodec-4-ene-3,10-dione
CID 10015667
(14R)-8-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-en-12-one
CID 154715767
(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bR)-8a-hydroxy-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione
CID 171454383
(1S,4R,5S,9R)-4-methyl-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one
CID 102595375
(1R,4R,5S,9S)-4-methyl-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one
CID 102595376
3,6,8,8-tetramethyl-1,2,3,3a,7,8a-hexahydroazulen-4-one
CID 71328199
(4E)-4-[(2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl)methylidene]-2,5-dimethoxycyclohexa-2,5-dien-1-one
CID 170570910
(4aR,6aS,6aS,6bR,8aS,14bS)-8a-isocyanato-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 134527076
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-isocyanato-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 59203254
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-hydroxy-4,4,6a,6b,14b-pentamethyl-3,13-dioxospiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-2-carbonitrile
CID 166950425

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one?
The IUPAC name of (1S,2S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one (CID 21124009) is (1S,2S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one.
What is the SMILES notation for (1S,2S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one?
The canonical SMILES for (1S,2S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one is C[C@@H]1CC[C@@]23C[C@@H]1C(C)(C)C2=CC(=O)[C@H]3C.
What is the InChIKey of (1S,2S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one?
The InChIKey is APUWEDKORIDLJZ-OZWUEAAUSA-N. The full InChI is InChI=1S/C15H22O/c1-9-5-6-15-8-11(9)14(3,4)13(15)7-12(16)10(15)2/h7,9-11H,5-6,8H2,1-4H3/t9-,10-,11+,15+/m1/s1.
What are the key properties of (1S,2S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one?
(1S,2S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-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,2S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one is sourced from PubChem (CID 21124009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).