(4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione

C13H20O2 — CID 102511334

IUPAC(4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione
SMILESCC1(C)CC(=O)C[C@]2(C)CCCC(=O)[C@H]12
InChIInChI=1S/C13H20O2/c1-12(2)7-9(14)8-13(3)6-4-5-10(15)11(12)13/h11H,4-8H2,1-3H3/t11-,13+/m1/s1
InChIKeyFRFFRAYCECSBMO-YPMHNXCESA-N
MW208.30 g/mol
LogP2.75
Rot. Bonds

About (4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione

(4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione (PubChem CID 102511334) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione.

Molecular Properties

Compound Name(4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione
PubChem CID102511334
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione
SMILESCC1(C)CC(=O)C[C@]2(C)CCCC(=O)[C@H]12
InChIInChI=1S/C13H20O2/c1-12(2)7-9(14)8-13(3)6-4-5-10(15)11(12)13/h11H,4-8H2,1-3H3/t11-,13+/m1/s1
InChIKeyFRFFRAYCECSBMO-YPMHNXCESA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione with MolForge

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Related Compounds

(4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
CID 22843968
(3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one
CID 95565259
3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one
CID 100969318
(3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one
CID 155116057
3-methyl-3-sulfanylcyclohexan-1-one
CID 86138947
3-cyclohexyl-3-methylcyclopentan-1-one
CID 116538592
(4aS,9aR)-4a-methyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-1-one
CID 130905831
(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 143298667
2,3-dihydroxy-3-methylcyclohexan-1-one
CID 85393180
(3S,3aR,7aR)-7a-methyl-2'-propan-2-yloxyspiro[1,2,3a,5,6,7-hexahydroindene-3,5'-2H-furan]-4-one
CID 101398285
(3R)-3-iodo-3-methylcyclohexan-1-one
CID 165020728
4,4-dimethylspiro[5.5]undecane-2,10-dione
CID 10798425

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione?
The IUPAC name of (4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione (CID 102511334) is (4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione.
What is the SMILES notation for (4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione?
The canonical SMILES for (4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione is CC1(C)CC(=O)C[C@]2(C)CCCC(=O)[C@H]12.
What is the InChIKey of (4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione?
The InChIKey is FRFFRAYCECSBMO-YPMHNXCESA-N. The full InChI is InChI=1S/C13H20O2/c1-12(2)7-9(14)8-13(3)6-4-5-10(15)11(12)13/h11H,4-8H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of (4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione?
(4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione has a molecular weight of 208.30 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione is sourced from PubChem (CID 102511334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).