(4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene

C13H24O — CID 3085817

IUPAC(4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene
SMILESC[C@@H]1C[C@H]2CC(C)(C)CO[C@@H]2C[C@@H]1C
InChIInChI=1S/C13H24O/c1-9-5-11-7-13(3,4)8-14-12(11)6-10(9)2/h9-12H,5-8H2,1-4H3/t9-,10+,11+,12-/m1/s1
InChIKeyQJXQUYFHUHWIDD-NOOOWODRSA-N
MW196.33 g/mol
LogP3.48
Rot. Bonds

About (4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene

(4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene (PubChem CID 3085817) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is (4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene.

Molecular Properties

Compound Name(4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene
PubChem CID3085817
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name(4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene
SMILESC[C@@H]1C[C@H]2CC(C)(C)CO[C@@H]2C[C@@H]1C
InChIInChI=1S/C13H24O/c1-9-5-11-7-13(3,4)8-14-12(11)6-10(9)2/h9-12H,5-8H2,1-4H3/t9-,10+,11+,12-/m1/s1
InChIKeyQJXQUYFHUHWIDD-NOOOWODRSA-N
XLogP3.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene with MolForge

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Related Compounds

Picrasane
CID 9548710
2,5,5,8a-Tetramethyloctahydro-2H-chromene
CID 602183
1H-Naphtho[2,1-b]pyran, dodecahydro-3,4a,7,7,10a-pentamethyl-
CID 619276
9,9-Dimethyl-2-oxa-bicyclo[3.3.1]nonan
CID 129629614
Perhydronaphthopyran
CID 53707571
4,7-difluoro-3,8-dimethyl-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene
CID 59745721
3,3,6,7-Tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene
CID 73556749
8-fluoro-2,6,7-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 123463547
Benzo[f]chromene, perhydro-7,7,10a-trimethyl
CID 616844
(2R,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromene
CID 7076463
(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromene
CID 7076464
4a,7,7,10a-Tetramethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
CID 11322686

Frequently Asked Questions

What is the IUPAC name of (4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene?
The IUPAC name of (4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene (CID 3085817) is (4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene.
What is the SMILES notation for (4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene?
The canonical SMILES for (4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene is C[C@@H]1C[C@H]2CC(C)(C)CO[C@@H]2C[C@@H]1C.
What is the InChIKey of (4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene?
The InChIKey is QJXQUYFHUHWIDD-NOOOWODRSA-N. The full InChI is InChI=1S/C13H24O/c1-9-5-11-7-13(3,4)8-14-12(11)6-10(9)2/h9-12H,5-8H2,1-4H3/t9-,10+,11+,12-/m1/s1.
What are the key properties of (4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene?
(4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene has a molecular weight of 196.33 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene is sourced from PubChem (CID 3085817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).