(3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one

C12H20O — CID 95565259

IUPAC(3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one
SMILESCC1(C)CCC[C@]2(C)CCC(=O)[C@H]12
InChIInChI=1S/C12H20O/c1-11(2)6-4-7-12(3)8-5-9(13)10(11)12/h10H,4-8H2,1-3H3/t10-,12-/m1/s1
InChIKeyQFXFLIPQRDHFHM-ZYHUDNBSSA-N
MW180.29 g/mol
LogP3.18
Rot. Bonds

About (3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one

(3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one (PubChem CID 95565259) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one.

Molecular Properties

Compound Name(3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one
PubChem CID95565259
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one
SMILESCC1(C)CCC[C@]2(C)CCC(=O)[C@H]12
InChIInChI=1S/C12H20O/c1-11(2)6-4-7-12(3)8-5-9(13)10(11)12/h10H,4-8H2,1-3H3/t10-,12-/m1/s1
InChIKeyQFXFLIPQRDHFHM-ZYHUDNBSSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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
(3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one
CID 155116057
(4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione
CID 102511334
4a,8,8-trimethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
CID 14759141
(4aS,8aS)-1-chloro-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 130762291
(5S,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
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(1R,6R)-6,10,10-trimethyltricyclo[4.4.0.01,5]decan-4-one
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2,3,3-trimethylcyclopentan-1-one
CID 12842713
1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one
CID 534400
methyl (6aS,7R,7aR)-3,3,6a,7a-tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxirene-7-carboxylate
CID 101126590
3-(2,2-dimethyl-6-oxocyclohexyl)propanal
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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one?
The IUPAC name of (3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one (CID 95565259) is (3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one.
What is the SMILES notation for (3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one?
The canonical SMILES for (3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one is CC1(C)CCC[C@]2(C)CCC(=O)[C@H]12.
What is the InChIKey of (3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one?
The InChIKey is QFXFLIPQRDHFHM-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H20O/c1-11(2)6-4-7-12(3)8-5-9(13)10(11)12/h10H,4-8H2,1-3H3/t10-,12-/m1/s1.
What are the key properties of (3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one?
(3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one is sourced from PubChem (CID 95565259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).