4,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1,6-diol

C12H22O2 — CID 13412248

IUPAC4,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1,6-diol
SMILESCC1(C)CCC(O)C2CCC(O)CC21
InChIInChI=1S/C12H22O2/c1-12(2)6-5-11(14)9-4-3-8(13)7-10(9)12/h8-11,13-14H,3-7H2,1-2H3
InChIKeyFNROBAJQFKUTMZ-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.94
Rot. Bonds

About 4,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1,6-diol

4,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1,6-diol (PubChem CID 13412248) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1,6-diol.

Molecular Properties

Compound Name4,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1,6-diol
PubChem CID13412248
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1,6-diol
SMILESCC1(C)CCC(O)C2CCC(O)CC21
InChIInChI=1S/C12H22O2/c1-12(2)6-5-11(14)9-4-3-8(13)7-10(9)12/h8-11,13-14H,3-7H2,1-2H3
InChIKeyFNROBAJQFKUTMZ-UHFFFAOYSA-N
XLogP1.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1,6-diol with MolForge

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Related Compounds

5,5-dimethylbicyclo[4.1.0]heptan-2-ol
CID 11116155
(1R,2R,5S)-4,4-dimethylbicyclo[3.2.0]heptan-2-ol
CID 130927421
3,3-dimethylcyclopentane-1,2-diol
CID 22245615
1,1,3-trimethyl-2,3,3a,4,5,6,7,7a-octahydroinden-5-ol
CID 25082929
(3S,6S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 151314110
(3S,5S,6S,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 59890137
(3R,5R,8R,9R,10S,13S,14S,16R,17R)-17-amino-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,16-diol
CID 68995953
1-methyltricyclo[5.2.1.02,6]decane-4,8-diol
CID 70536291
(3S,8R,9R,10S,13S,14S,17R)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57147105
(5R,8R,9R,10S,13S,14S,17S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 142913012
(3R,5S,6S,8R,9R,10S,13R,14R,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,16-triol
CID 125028526
(1S,2S,6R,7S,8R)-11,11-dimethyltricyclo[5.4.0.02,6]undecan-8-ol
CID 130757656

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1,6-diol?
The IUPAC name of 4,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1,6-diol (CID 13412248) is 4,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1,6-diol.
What is the SMILES notation for 4,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1,6-diol?
The canonical SMILES for 4,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1,6-diol is CC1(C)CCC(O)C2CCC(O)CC21.
What is the InChIKey of 4,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1,6-diol?
The InChIKey is FNROBAJQFKUTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-12(2)6-5-11(14)9-4-3-8(13)7-10(9)12/h8-11,13-14H,3-7H2,1-2H3.
What are the key properties of 4,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1,6-diol?
4,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1,6-diol has a molecular weight of 198.31 g/mol, XLogP of 1.94, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1,6-diol is sourced from PubChem (CID 13412248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).