4-[(4-chloro-2-methylphenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

C15H19ClO3 — CID 155706303

IUPAC4-[(4-chloro-2-methylphenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCc1cc(Cl)ccc1CC1OCC2OC(C)(C)OC12
InChIInChI=1S/C15H19ClO3/c1-9-6-11(16)5-4-10(9)7-12-14-13(8-17-12)18-15(2,3)19-14/h4-6,12-14H,7-8H2,1-3H3
InChIKeyMYHWALXXUYKGIZ-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.11
Rot. Bonds2

About 4-[(4-chloro-2-methylphenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

4-[(4-chloro-2-methylphenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 155706303) has the molecular formula C15H19ClO3 and a molecular weight of 282.77 g/mol. Its IUPAC name is 4-[(4-chloro-2-methylphenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name4-[(4-chloro-2-methylphenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID155706303
Molecular FormulaC15H19ClO3
Molecular Weight282.77 g/mol
Exact Mass282.10
IUPAC Name4-[(4-chloro-2-methylphenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCc1cc(Cl)ccc1CC1OCC2OC(C)(C)OC12
InChIInChI=1S/C15H19ClO3/c1-9-6-11(16)5-4-10(9)7-12-14-13(8-17-12)18-15(2,3)19-14/h4-6,12-14H,7-8H2,1-3H3
InChIKeyMYHWALXXUYKGIZ-UHFFFAOYSA-N
XLogP3.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-methylphenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of 4-[(4-chloro-2-methylphenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 155706303) is 4-[(4-chloro-2-methylphenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for 4-[(4-chloro-2-methylphenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for 4-[(4-chloro-2-methylphenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is Cc1cc(Cl)ccc1CC1OCC2OC(C)(C)OC12.
What is the InChIKey of 4-[(4-chloro-2-methylphenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is MYHWALXXUYKGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3/c1-9-6-11(16)5-4-10(9)7-12-14-13(8-17-12)18-15(2,3)19-14/h4-6,12-14H,7-8H2,1-3H3.
What are the key properties of 4-[(4-chloro-2-methylphenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
4-[(4-chloro-2-methylphenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 282.77 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-methylphenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 155706303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).