5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one

C12H20O2 — CID 12742959

IUPAC5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one
SMILESCC1(C)CCCC2(C)OC(=O)CCC12
InChIInChI=1S/C12H20O2/c1-11(2)7-4-8-12(3)9(11)5-6-10(13)14-12/h9H,4-8H2,1-3H3
InChIKeySHICNVFFVVSNLW-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.91
Rot. Bonds

About 5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one

5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one (PubChem CID 12742959) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one.

Molecular Properties

Compound Name5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one
PubChem CID12742959
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one
SMILESCC1(C)CCCC2(C)OC(=O)CCC12
InChIInChI=1S/C12H20O2/c1-11(2)7-4-8-12(3)9(11)5-6-10(13)14-12/h9H,4-8H2,1-3H3
InChIKeySHICNVFFVVSNLW-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one with MolForge

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Related Compounds

(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 159370591
5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-chromene
CID 19873304
2,3,5,5,8a-pentamethyl-4a,6,7,8-tetrahydro-4H-chromene
CID 573164
CID 100975621
CID 100975621
(4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one
CID 71580669
(3aR,6aR)-3,3,6a-trimethyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-2-one
CID 101139038
3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 123771473
(8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10703503
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
(5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-1,3-dione
CID 10911884
(3aR,3bR,5aR,9aS,9bS)-3b,6,6,9a-tetramethyl-3a,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][1]benzofuran-2-one
CID 162992082
(1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione
CID 98173220

Frequently Asked Questions

What is the IUPAC name of 5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one?
The IUPAC name of 5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one (CID 12742959) is 5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one.
What is the SMILES notation for 5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one?
The canonical SMILES for 5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one is CC1(C)CCCC2(C)OC(=O)CCC12.
What is the InChIKey of 5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one?
The InChIKey is SHICNVFFVVSNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-11(2)7-4-8-12(3)9(11)5-6-10(13)14-12/h9H,4-8H2,1-3H3.
What are the key properties of 5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one?
5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one is sourced from PubChem (CID 12742959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).