[2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate

C23H26O8S — CID 14824987

IUPAC[2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)C2OC3OC(C)(C)OC3C2OCc2ccccc2)cc1
InChIInChI=1S/C23H26O8S/c1-15-9-11-17(12-10-15)32(25,26)28-14-18(24)19-20(27-13-16-7-5-4-6-8-16)21-22(29-19)31-23(2,3)30-21/h4-12,19-22H,13-14H2,1-3H3
InChIKeyXOOMEASEZMFPIJ-UHFFFAOYSA-N
MW462.52 g/mol
LogP2.73
Rot. Bonds8

About [2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate

[2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate (PubChem CID 14824987) has the molecular formula C23H26O8S and a molecular weight of 462.52 g/mol. Its IUPAC name is [2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate
PubChem CID14824987
Molecular FormulaC23H26O8S
Molecular Weight462.52 g/mol
Exact Mass462.13
IUPAC Name[2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)C2OC3OC(C)(C)OC3C2OCc2ccccc2)cc1
InChIInChI=1S/C23H26O8S/c1-15-9-11-17(12-10-15)32(25,26)28-14-18(24)19-20(27-13-16-7-5-4-6-8-16)21-22(29-19)31-23(2,3)30-21/h4-12,19-22H,13-14H2,1-3H3
InChIKeyXOOMEASEZMFPIJ-UHFFFAOYSA-N
XLogP2.73
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate (CID 14824987) is [2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(=O)C2OC3OC(C)(C)OC3C2OCc2ccccc2)cc1.
What is the InChIKey of [2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate?
The InChIKey is XOOMEASEZMFPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O8S/c1-15-9-11-17(12-10-15)32(25,26)28-14-18(24)19-20(27-13-16-7-5-4-6-8-16)21-22(29-19)31-23(2,3)30-21/h4-12,19-22H,13-14H2,1-3H3.
What are the key properties of [2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate?
[2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate has a molecular weight of 462.52 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 14824987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).