2-benzyl-4-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine

C16H22O2 — CID 66916420

IUPAC2-benzyl-4-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
SMILESCC1OC(Cc2ccccc2)OC2CCCCC12
InChIInChI=1S/C16H22O2/c1-12-14-9-5-6-10-15(14)18-16(17-12)11-13-7-3-2-4-8-13/h2-4,7-8,12,14-16H,5-6,9-11H2,1H3
InChIKeyMNBLGXDUGKWAQZ-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.55
Rot. Bonds2

About 2-benzyl-4-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine

2-benzyl-4-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine (PubChem CID 66916420) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-benzyl-4-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine.

Molecular Properties

Compound Name2-benzyl-4-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
PubChem CID66916420
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name2-benzyl-4-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
SMILESCC1OC(Cc2ccccc2)OC2CCCCC12
InChIInChI=1S/C16H22O2/c1-12-14-9-5-6-10-15(14)18-16(17-12)11-13-7-3-2-4-8-13/h2-4,7-8,12,14-16H,5-6,9-11H2,1H3
InChIKeyMNBLGXDUGKWAQZ-UHFFFAOYSA-N
XLogP3.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
The IUPAC name of 2-benzyl-4-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine (CID 66916420) is 2-benzyl-4-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine.
What is the SMILES notation for 2-benzyl-4-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
The canonical SMILES for 2-benzyl-4-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine is CC1OC(Cc2ccccc2)OC2CCCCC12.
What is the InChIKey of 2-benzyl-4-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
The InChIKey is MNBLGXDUGKWAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-12-14-9-5-6-10-15(14)18-16(17-12)11-13-7-3-2-4-8-13/h2-4,7-8,12,14-16H,5-6,9-11H2,1H3.
What are the key properties of 2-benzyl-4-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
2-benzyl-4-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine has a molecular weight of 246.35 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine is sourced from PubChem (CID 66916420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).