(1R,3aR,4S,6S,7aR)-3,3,6-trimethyl-1,2,3a,4,5,6,7,7a-octahydroindene-1,4-diol

C12H22O2 — CID 10559883

IUPAC(1R,3aR,4S,6S,7aR)-3,3,6-trimethyl-1,2,3a,4,5,6,7,7a-octahydroindene-1,4-diol
SMILESC[C@H]1C[C@@H]2[C@@H]([C@@H](O)C1)C(C)(C)C[C@H]2O
InChIInChI=1S/C12H22O2/c1-7-4-8-10(14)6-12(2,3)11(8)9(13)5-7/h7-11,13-14H,4-6H2,1-3H3/t7-,8-,9-,10+,11-/m0/s1
InChIKeyRMZKIVVJJDSMGF-MFDAYCCISA-N
MW198.31 g/mol
LogP1.80
Rot. Bonds

About (1R,3aR,4S,6S,7aR)-3,3,6-trimethyl-1,2,3a,4,5,6,7,7a-octahydroindene-1,4-diol

(1R,3aR,4S,6S,7aR)-3,3,6-trimethyl-1,2,3a,4,5,6,7,7a-octahydroindene-1,4-diol (PubChem CID 10559883) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (1R,3aR,4S,6S,7aR)-3,3,6-trimethyl-1,2,3a,4,5,6,7,7a-octahydroindene-1,4-diol.

Molecular Properties

Compound Name(1R,3aR,4S,6S,7aR)-3,3,6-trimethyl-1,2,3a,4,5,6,7,7a-octahydroindene-1,4-diol
PubChem CID10559883
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(1R,3aR,4S,6S,7aR)-3,3,6-trimethyl-1,2,3a,4,5,6,7,7a-octahydroindene-1,4-diol
SMILESC[C@H]1C[C@@H]2[C@@H]([C@@H](O)C1)C(C)(C)C[C@H]2O
InChIInChI=1S/C12H22O2/c1-7-4-8-10(14)6-12(2,3)11(8)9(13)5-7/h7-11,13-14H,4-6H2,1-3H3/t7-,8-,9-,10+,11-/m0/s1
InChIKeyRMZKIVVJJDSMGF-MFDAYCCISA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,3aR,4S,6S,7aR)-3,3,6-trimethyl-1,2,3a,4,5,6,7,7a-octahydroindene-1,4-diol with MolForge

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Related Compounds

(1S,2S,5R,6R)-4,4,6-trimethylbicyclo[3.1.0]hexan-2-ol
CID 54495644
(3aR,4R,6S,7aS)-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
CID 10559805
(1R,2R,5S)-4,4-dimethylbicyclo[3.2.0]heptan-2-ol
CID 130927421
3,3-dimethylcyclobutane-1,2-diol
CID 12791421
4,6-dimethylbicyclo[4.1.0]heptan-2-ol
CID 130126006
(1S,2S,5R)-4,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-ol
CID 124705432
4,9,9-trimethyltricyclo[5.3.1.02,6]undecane
CID 142004416
7-methyltricyclo[3.3.0.02,4]octane
CID 154523020
4,5,5-trimethylcyclohexane-1,3-diol
CID 130122164
(1S,2S,4R)-2-fluoro-4-methylcyclopentan-1-ol
CID 176837705
3,6,12-trimethyltricyclo[6.2.2.04,9]dodecan-1-ol
CID 143329110
1,1,3-trimethyl-2,3,3a,4,5,6,7,7a-octahydroinden-5-ol
CID 25082929

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,6S,7aR)-3,3,6-trimethyl-1,2,3a,4,5,6,7,7a-octahydroindene-1,4-diol?
The IUPAC name of (1R,3aR,4S,6S,7aR)-3,3,6-trimethyl-1,2,3a,4,5,6,7,7a-octahydroindene-1,4-diol (CID 10559883) is (1R,3aR,4S,6S,7aR)-3,3,6-trimethyl-1,2,3a,4,5,6,7,7a-octahydroindene-1,4-diol.
What is the SMILES notation for (1R,3aR,4S,6S,7aR)-3,3,6-trimethyl-1,2,3a,4,5,6,7,7a-octahydroindene-1,4-diol?
The canonical SMILES for (1R,3aR,4S,6S,7aR)-3,3,6-trimethyl-1,2,3a,4,5,6,7,7a-octahydroindene-1,4-diol is C[C@H]1C[C@@H]2[C@@H]([C@@H](O)C1)C(C)(C)C[C@H]2O.
What is the InChIKey of (1R,3aR,4S,6S,7aR)-3,3,6-trimethyl-1,2,3a,4,5,6,7,7a-octahydroindene-1,4-diol?
The InChIKey is RMZKIVVJJDSMGF-MFDAYCCISA-N. The full InChI is InChI=1S/C12H22O2/c1-7-4-8-10(14)6-12(2,3)11(8)9(13)5-7/h7-11,13-14H,4-6H2,1-3H3/t7-,8-,9-,10+,11-/m0/s1.
What are the key properties of (1R,3aR,4S,6S,7aR)-3,3,6-trimethyl-1,2,3a,4,5,6,7,7a-octahydroindene-1,4-diol?
(1R,3aR,4S,6S,7aR)-3,3,6-trimethyl-1,2,3a,4,5,6,7,7a-octahydroindene-1,4-diol has a molecular weight of 198.31 g/mol, XLogP of 1.80, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,6S,7aR)-3,3,6-trimethyl-1,2,3a,4,5,6,7,7a-octahydroindene-1,4-diol is sourced from PubChem (CID 10559883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).