(1S,8S)-1,8,10,10,11,12-hexamethyltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-9-one

C18H22O — CID 98141635

IUPAC(1S,8S)-1,8,10,10,11,12-hexamethyltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-9-one
SMILESCC1=C(C)[C@@]2(C)c3ccccc3[C@@]1(C)C(=O)C2(C)C
InChIInChI=1S/C18H22O/c1-11-12(2)18(6)14-10-8-7-9-13(14)17(11,5)15(19)16(18,3)4/h7-10H,1-6H3/t17-,18-/m0/s1
InChIKeyWHGBOLHKIDWTBX-ROUUACIJSA-N
MW254.37 g/mol
LogP4.16
Rot. Bonds

About (1S,8S)-1,8,10,10,11,12-hexamethyltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-9-one

(1S,8S)-1,8,10,10,11,12-hexamethyltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-9-one (PubChem CID 98141635) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,8S)-1,8,10,10,11,12-hexamethyltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-9-one.

Molecular Properties

Compound Name(1S,8S)-1,8,10,10,11,12-hexamethyltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-9-one
PubChem CID98141635
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name(1S,8S)-1,8,10,10,11,12-hexamethyltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-9-one
SMILESCC1=C(C)[C@@]2(C)c3ccccc3[C@@]1(C)C(=O)C2(C)C
InChIInChI=1S/C18H22O/c1-11-12(2)18(6)14-10-8-7-9-13(14)17(11,5)15(19)16(18,3)4/h7-10H,1-6H3/t17-,18-/m0/s1
InChIKeyWHGBOLHKIDWTBX-ROUUACIJSA-N
XLogP4.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,8S)-1,8,10,10,11,12-hexamethyltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-9-one?
The IUPAC name of (1S,8S)-1,8,10,10,11,12-hexamethyltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-9-one (CID 98141635) is (1S,8S)-1,8,10,10,11,12-hexamethyltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-9-one.
What is the SMILES notation for (1S,8S)-1,8,10,10,11,12-hexamethyltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-9-one?
The canonical SMILES for (1S,8S)-1,8,10,10,11,12-hexamethyltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-9-one is CC1=C(C)[C@@]2(C)c3ccccc3[C@@]1(C)C(=O)C2(C)C.
What is the InChIKey of (1S,8S)-1,8,10,10,11,12-hexamethyltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-9-one?
The InChIKey is WHGBOLHKIDWTBX-ROUUACIJSA-N. The full InChI is InChI=1S/C18H22O/c1-11-12(2)18(6)14-10-8-7-9-13(14)17(11,5)15(19)16(18,3)4/h7-10H,1-6H3/t17-,18-/m0/s1.
What are the key properties of (1S,8S)-1,8,10,10,11,12-hexamethyltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-9-one?
(1S,8S)-1,8,10,10,11,12-hexamethyltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-9-one has a molecular weight of 254.37 g/mol, XLogP of 4.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-1,8,10,10,11,12-hexamethyltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-9-one is sourced from PubChem (CID 98141635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).