(8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one

C14H22O — CID 10703503

IUPAC(8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one
SMILESC=C1C(=O)CCC2C(C)(C)CCC[C@]12C
InChIInChI=1S/C14H22O/c1-10-11(15)6-7-12-13(2,3)8-5-9-14(10,12)4/h12H,1,5-9H2,2-4H3/t12?,14-/m1/s1
InChIKeyZZZGZBVVVQYVFZ-TYZXPVIJSA-N
MW206.33 g/mol
LogP3.74
Rot. Bonds

About (8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one

(8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one (PubChem CID 10703503) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one
PubChem CID10703503
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one
SMILESC=C1C(=O)CCC2C(C)(C)CCC[C@]12C
InChIInChI=1S/C14H22O/c1-10-11(15)6-7-12-13(2,3)8-5-9-14(10,12)4/h12H,1,5-9H2,2-4H3/t12?,14-/m1/s1
InChIKeyZZZGZBVVVQYVFZ-TYZXPVIJSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one with MolForge

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Related Compounds

(4bS,10aR)-4b,8,8,10a-tetramethyl-1-methylidene-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 135049419
(1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10489226
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one
CID 22967436
(5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-1,3-dione
CID 10911884
(4aR,8aR)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
CID 40561664
4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 73189945
(1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
CID 134954455
5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione
CID 163052777
5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one
CID 12742959
(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
CID 24746671
(4R)-4-bromo-3,3-dimethyl-2-methylidenecyclohexan-1-one
CID 132551745

Frequently Asked Questions

What is the IUPAC name of (8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one (CID 10703503) is (8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one is C=C1C(=O)CCC2C(C)(C)CCC[C@]12C.
What is the InChIKey of (8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is ZZZGZBVVVQYVFZ-TYZXPVIJSA-N. The full InChI is InChI=1S/C14H22O/c1-10-11(15)6-7-12-13(2,3)8-5-9-14(10,12)4/h12H,1,5-9H2,2-4H3/t12?,14-/m1/s1.
What are the key properties of (8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one?
(8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 206.33 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 (8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 10703503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).