3-(4-methoxycyclohexyl)-1,1-dimethyl-5,6,7,8-tetrahydroisochromene

C18H28O2 — CID 24870587

IUPAC3-(4-methoxycyclohexyl)-1,1-dimethyl-5,6,7,8-tetrahydroisochromene
SMILESCOC1CCC(C2=CC3=C(CCCC3)C(C)(C)O2)CC1
InChIInChI=1S/C18H28O2/c1-18(2)16-7-5-4-6-14(16)12-17(20-18)13-8-10-15(19-3)11-9-13/h12-13,15H,4-11H2,1-3H3
InChIKeyGDUHBKCKAFZOAG-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.75
Rot. Bonds2

About 3-(4-methoxycyclohexyl)-1,1-dimethyl-5,6,7,8-tetrahydroisochromene

3-(4-methoxycyclohexyl)-1,1-dimethyl-5,6,7,8-tetrahydroisochromene (PubChem CID 24870587) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 3-(4-methoxycyclohexyl)-1,1-dimethyl-5,6,7,8-tetrahydroisochromene.

Molecular Properties

Compound Name3-(4-methoxycyclohexyl)-1,1-dimethyl-5,6,7,8-tetrahydroisochromene
PubChem CID24870587
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name3-(4-methoxycyclohexyl)-1,1-dimethyl-5,6,7,8-tetrahydroisochromene
SMILESCOC1CCC(C2=CC3=C(CCCC3)C(C)(C)O2)CC1
InChIInChI=1S/C18H28O2/c1-18(2)16-7-5-4-6-14(16)12-17(20-18)13-8-10-15(19-3)11-9-13/h12-13,15H,4-11H2,1-3H3
InChIKeyGDUHBKCKAFZOAG-UHFFFAOYSA-N
XLogP4.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxycyclohexyl)-1,1-dimethyl-5,6,7,8-tetrahydroisochromene?
The IUPAC name of 3-(4-methoxycyclohexyl)-1,1-dimethyl-5,6,7,8-tetrahydroisochromene (CID 24870587) is 3-(4-methoxycyclohexyl)-1,1-dimethyl-5,6,7,8-tetrahydroisochromene.
What is the SMILES notation for 3-(4-methoxycyclohexyl)-1,1-dimethyl-5,6,7,8-tetrahydroisochromene?
The canonical SMILES for 3-(4-methoxycyclohexyl)-1,1-dimethyl-5,6,7,8-tetrahydroisochromene is COC1CCC(C2=CC3=C(CCCC3)C(C)(C)O2)CC1.
What is the InChIKey of 3-(4-methoxycyclohexyl)-1,1-dimethyl-5,6,7,8-tetrahydroisochromene?
The InChIKey is GDUHBKCKAFZOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-18(2)16-7-5-4-6-14(16)12-17(20-18)13-8-10-15(19-3)11-9-13/h12-13,15H,4-11H2,1-3H3.
What are the key properties of 3-(4-methoxycyclohexyl)-1,1-dimethyl-5,6,7,8-tetrahydroisochromene?
3-(4-methoxycyclohexyl)-1,1-dimethyl-5,6,7,8-tetrahydroisochromene has a molecular weight of 276.42 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxycyclohexyl)-1,1-dimethyl-5,6,7,8-tetrahydroisochromene is sourced from PubChem (CID 24870587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).