5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-chromene

C12H22O — CID 19873304

IUPAC5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-chromene
SMILESCC1(C)CCCC2(C)OCCCC12
InChIInChI=1S/C12H22O/c1-11(2)7-5-8-12(3)10(11)6-4-9-13-12/h10H,4-9H2,1-3H3
InChIKeyRNMUOCFQIXGGLD-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.38
Rot. Bonds

About 5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-chromene

5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-chromene (PubChem CID 19873304) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-chromene.

Molecular Properties

Compound Name5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-chromene
PubChem CID19873304
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-chromene
SMILESCC1(C)CCCC2(C)OCCCC12
InChIInChI=1S/C12H22O/c1-11(2)7-5-8-12(3)10(11)6-4-9-13-12/h10H,4-9H2,1-3H3
InChIKeyRNMUOCFQIXGGLD-UHFFFAOYSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3aR,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 11107366
(3aS,5aS,9aR,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 12838595
8a-methyl-2,3,4,4a,5,6,7,8-octahydrochromene
CID 58800826
5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one
CID 12742959
(3aR,5S,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5-ol
CID 125113932
(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
(3aR,7aR)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
CID 11469119
(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
CID 124636274
(4aS,7R,8aR)-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxetane]
CID 134927611
(4aS,8aR)-2-methoxy-3,3,5,5,8a-pentamethyl-2,4,4a,6,7,8-hexahydrochromene
CID 14944769
(3aS,9aR,9bS)-3a,5a,6,6,9a-pentamethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran
CID 169186803
3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol
CID 57019683

Frequently Asked Questions

What is the IUPAC name of 5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-chromene?
The IUPAC name of 5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-chromene (CID 19873304) is 5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-chromene.
What is the SMILES notation for 5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-chromene?
The canonical SMILES for 5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-chromene is CC1(C)CCCC2(C)OCCCC12.
What is the InChIKey of 5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-chromene?
The InChIKey is RNMUOCFQIXGGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-11(2)7-5-8-12(3)10(11)6-4-9-13-12/h10H,4-9H2,1-3H3.
What are the key properties of 5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-chromene?
5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-chromene has a molecular weight of 182.31 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-chromene is sourced from PubChem (CID 19873304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).