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

C9H16O — CID 548877

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
SMILESC1CCC2COCCC2C1
InChIInChI=1S/C9H16O/c1-2-4-9-7-10-6-5-8(9)3-1/h8-9H,1-7H2
InChIKeyLALXVXZHYIIWQP-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.21
Rot. Bonds

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

3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene (PubChem CID 548877) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
PubChem CID548877
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
SMILESC1CCC2COCCC2C1
InChIInChI=1S/C9H16O/c1-2-4-9-7-10-6-5-8(9)3-1/h8-9H,1-7H2
InChIKeyLALXVXZHYIIWQP-UHFFFAOYSA-N
XLogP2.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Oxadecalin
CID 566114
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
trans-2-Oxabicyclo[4.4.0]decane
CID 14065840
2H-Pyran, 3-cyclohexyltetrahydro-
CID 12298433
7-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
CID 89027466
1,2,4,5,5a,6,7,8,9,9a-Decahydrobenzo[d]oxepine
CID 156340340
trans-Oxadecalin
CID 11083981
cis-2-Oxadecalin
CID 129812478
trans,trans-4-Methyl-3-oxabicyclo[4.4.0]decane
CID 586877
3-Propyloctahydro-1H-isochromene
CID 587015

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene (CID 548877) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene is C1CCC2COCCC2C1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The InChIKey is LALXVXZHYIIWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-2-4-9-7-10-6-5-8(9)3-1/h8-9H,1-7H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene has a molecular weight of 140.23 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene is sourced from PubChem (CID 548877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).