5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-1,3-benzodioxole

C18H26O3 — CID 11716227

IUPAC5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-1,3-benzodioxole
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H26O3/c1-12(2)15-6-4-13(3)8-17(15)19-10-14-5-7-16-18(9-14)21-11-20-16/h5,7,9,12-13,15,17H,4,6,8,10-11H2,1-3H3/t13-,15+,17-/m1/s1
InChIKeyOOFOGDUJCRZEKL-UKPHBRMFSA-N
MW290.40 g/mol
LogP4.39
Rot. Bonds4

About 5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-1,3-benzodioxole

5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-1,3-benzodioxole (PubChem CID 11716227) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-1,3-benzodioxole
PubChem CID11716227
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-1,3-benzodioxole
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H26O3/c1-12(2)15-6-4-13(3)8-17(15)19-10-14-5-7-16-18(9-14)21-11-20-16/h5,7,9,12-13,15,17H,4,6,8,10-11H2,1-3H3/t13-,15+,17-/m1/s1
InChIKeyOOFOGDUJCRZEKL-UKPHBRMFSA-N
XLogP4.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-1,3-benzodioxole?
The IUPAC name of 5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-1,3-benzodioxole (CID 11716227) is 5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-1,3-benzodioxole?
The canonical SMILES for 5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-1,3-benzodioxole is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCc1ccc2c(c1)OCO2.
What is the InChIKey of 5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-1,3-benzodioxole?
The InChIKey is OOFOGDUJCRZEKL-UKPHBRMFSA-N. The full InChI is InChI=1S/C18H26O3/c1-12(2)15-6-4-13(3)8-17(15)19-10-14-5-7-16-18(9-14)21-11-20-16/h5,7,9,12-13,15,17H,4,6,8,10-11H2,1-3H3/t13-,15+,17-/m1/s1.
What are the key properties of 5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-1,3-benzodioxole?
5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-1,3-benzodioxole has a molecular weight of 290.40 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-1,3-benzodioxole is sourced from PubChem (CID 11716227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).