(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl 4-methylbenzoate

C16H20O6 — CID 3977838

IUPAC(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2OC3OC(C)(C)OC3C2O)cc1
InChIInChI=1S/C16H20O6/c1-9-4-6-10(7-5-9)14(18)19-8-11-12(17)13-15(20-11)22-16(2,3)21-13/h4-7,11-13,15,17H,8H2,1-3H3
InChIKeyAFHPWODMQGXJFV-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.39
Rot. Bonds3

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

(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl 4-methylbenzoate (PubChem CID 3977838) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is (6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl 4-methylbenzoate.

Molecular Properties

Compound Name(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl 4-methylbenzoate
PubChem CID3977838
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2OC3OC(C)(C)OC3C2O)cc1
InChIInChI=1S/C16H20O6/c1-9-4-6-10(7-5-9)14(18)19-8-11-12(17)13-15(20-11)22-16(2,3)21-13/h4-7,11-13,15,17H,8H2,1-3H3
InChIKeyAFHPWODMQGXJFV-UHFFFAOYSA-N
XLogP1.39
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl 4-methylbenzoate?
The IUPAC name of (6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl 4-methylbenzoate (CID 3977838) is (6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl 4-methylbenzoate.
What is the SMILES notation for (6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl 4-methylbenzoate?
The canonical SMILES for (6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl 4-methylbenzoate is Cc1ccc(C(=O)OCC2OC3OC(C)(C)OC3C2O)cc1.
What is the InChIKey of (6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl 4-methylbenzoate?
The InChIKey is AFHPWODMQGXJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-9-4-6-10(7-5-9)14(18)19-8-11-12(17)13-15(20-11)22-16(2,3)21-13/h4-7,11-13,15,17H,8H2,1-3H3.
What are the key properties of (6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl 4-methylbenzoate?
(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl 4-methylbenzoate has a molecular weight of 308.33 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl 4-methylbenzoate is sourced from PubChem (CID 3977838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).