[(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzoate

C16H18O5 — CID 127258207

IUPAC[(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2=C[C@@H]3OC(C)(C)O[C@H]3O2)cc1
InChIInChI=1S/C16H18O5/c1-10-4-6-11(7-5-10)14(17)18-9-12-8-13-15(19-12)21-16(2,3)20-13/h4-8,13,15H,9H2,1-3H3/t13-,15+/m0/s1
InChIKeyBPGGUPLOUGJKGC-DZGCQCFKSA-N
MW290.31 g/mol
LogP2.54
Rot. Bonds3

About [(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzoate

[(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzoate (PubChem CID 127258207) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is [(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzoate
PubChem CID127258207
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name[(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2=C[C@@H]3OC(C)(C)O[C@H]3O2)cc1
InChIInChI=1S/C16H18O5/c1-10-4-6-11(7-5-10)14(17)18-9-12-8-13-15(19-12)21-16(2,3)20-13/h4-8,13,15H,9H2,1-3H3/t13-,15+/m0/s1
InChIKeyBPGGUPLOUGJKGC-DZGCQCFKSA-N
XLogP2.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzoate with MolForge

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Related Compounds

ethyl 4-methylbenzoate;hydrochloride
CID 172804692
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CID 11192715
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CID 155439607
(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
[4,5-dihydroxy-4-methyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 22178216
2-oxoethyl 4-methylbenzoate
CID 58288903
[6-(benzoyloxymethyl)-4-oxopyran-2-yl]methyl 4-methylbenzoate
CID 176655522
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CID 71849931
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CID 123794661

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzoate?
The IUPAC name of [(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzoate (CID 127258207) is [(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OCC2=C[C@@H]3OC(C)(C)O[C@H]3O2)cc1.
What is the InChIKey of [(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzoate?
The InChIKey is BPGGUPLOUGJKGC-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H18O5/c1-10-4-6-11(7-5-10)14(17)18-9-12-8-13-15(19-12)21-16(2,3)20-13/h4-8,13,15H,9H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of [(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzoate?
[(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzoate has a molecular weight of 290.31 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 127258207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).