(1R,2S)-2,6,7,7-tetramethyltricyclo[6.2.1.01,5]undec-5-en-4-one

C15H22O — CID 163037528

IUPAC(1R,2S)-2,6,7,7-tetramethyltricyclo[6.2.1.01,5]undec-5-en-4-one
SMILESCC1=C2C(=O)C[C@H](C)[C@]23CCC(C3)C1(C)C
InChIInChI=1S/C15H22O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11H,5-8H2,1-4H3/t9-,11?,15+/m0/s1
InChIKeySHUZZAXJEJPUGA-YSTXANQKSA-N
MW218.34 g/mol
LogP3.74
Rot. Bonds

About (1R,2S)-2,6,7,7-tetramethyltricyclo[6.2.1.01,5]undec-5-en-4-one

(1R,2S)-2,6,7,7-tetramethyltricyclo[6.2.1.01,5]undec-5-en-4-one (PubChem CID 163037528) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1R,2S)-2,6,7,7-tetramethyltricyclo[6.2.1.01,5]undec-5-en-4-one.

Molecular Properties

Compound Name(1R,2S)-2,6,7,7-tetramethyltricyclo[6.2.1.01,5]undec-5-en-4-one
PubChem CID163037528
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1R,2S)-2,6,7,7-tetramethyltricyclo[6.2.1.01,5]undec-5-en-4-one
SMILESCC1=C2C(=O)C[C@H](C)[C@]23CCC(C3)C1(C)C
InChIInChI=1S/C15H22O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11H,5-8H2,1-4H3/t9-,11?,15+/m0/s1
InChIKeySHUZZAXJEJPUGA-YSTXANQKSA-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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2,6,7,7-tetramethyltricyclo[6.2.1.01,5]undec-5-en-4-one?
The IUPAC name of (1R,2S)-2,6,7,7-tetramethyltricyclo[6.2.1.01,5]undec-5-en-4-one (CID 163037528) is (1R,2S)-2,6,7,7-tetramethyltricyclo[6.2.1.01,5]undec-5-en-4-one.
What is the SMILES notation for (1R,2S)-2,6,7,7-tetramethyltricyclo[6.2.1.01,5]undec-5-en-4-one?
The canonical SMILES for (1R,2S)-2,6,7,7-tetramethyltricyclo[6.2.1.01,5]undec-5-en-4-one is CC1=C2C(=O)C[C@H](C)[C@]23CCC(C3)C1(C)C.
What is the InChIKey of (1R,2S)-2,6,7,7-tetramethyltricyclo[6.2.1.01,5]undec-5-en-4-one?
The InChIKey is SHUZZAXJEJPUGA-YSTXANQKSA-N. The full InChI is InChI=1S/C15H22O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11H,5-8H2,1-4H3/t9-,11?,15+/m0/s1.
What are the key properties of (1R,2S)-2,6,7,7-tetramethyltricyclo[6.2.1.01,5]undec-5-en-4-one?
(1R,2S)-2,6,7,7-tetramethyltricyclo[6.2.1.01,5]undec-5-en-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 (1R,2S)-2,6,7,7-tetramethyltricyclo[6.2.1.01,5]undec-5-en-4-one is sourced from PubChem (CID 163037528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).