3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene

C10H18O — CID 586877

IUPAC3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
SMILESCC1CC2CCCCC2CO1
InChIInChI=1S/C10H18O/c1-8-6-9-4-2-3-5-10(9)7-11-8/h8-10H,2-7H2,1H3
InChIKeyDCVZUILQGBVKTQ-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.60
Rot. Bonds

About 3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene

3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene (PubChem CID 586877) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene.

Molecular Properties

Compound Name3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
PubChem CID586877
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
SMILESCC1CC2CCCCC2CO1
InChIInChI=1S/C10H18O/c1-8-6-9-4-2-3-5-10(9)7-11-8/h8-10H,2-7H2,1H3
InChIKeyDCVZUILQGBVKTQ-UHFFFAOYSA-N
XLogP2.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene with MolForge

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Related Compounds

Oxadecalin
CID 566114
trans-3-Oxabicyclo[4.4.0]decane
CID 548877
4-Ethyl-trans-3-oxabicyclo[4,4,0]decane
CID 587014
trans-2-Oxadecalin
CID 15062654
2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene
CID 487558
(1R,4aS,8aS)-1-cyclohexyl-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
CID 154713783
(1R,4aS,8aS)-6-fluoro-1-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
CID 154716801
trans-2-Oxabicyclo[4.4.0]decane
CID 14065840
a-Cyclohexyltetrahydropyran
CID 15620793
Cyclohexyl-ather
CID 59678177
2-(fluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 66974845
(2S,8aS)-6-fluoro-2-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 68177596

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The IUPAC name of 3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene (CID 586877) is 3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene.
What is the SMILES notation for 3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The canonical SMILES for 3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene is CC1CC2CCCCC2CO1.
What is the InChIKey of 3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The InChIKey is DCVZUILQGBVKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-8-6-9-4-2-3-5-10(9)7-11-8/h8-10H,2-7H2,1H3.
What are the key properties of 3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene has a molecular weight of 154.25 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene is sourced from PubChem (CID 586877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).