[2-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-1,3-dioxol-2-yl]methyl methanesulfonate

C17H22O7S — CID 141335000

IUPAC[2-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-1,3-dioxol-2-yl]methyl methanesulfonate
SMILESCOc1cc(C2(COS(C)(=O)=O)OC=C(C)O2)cc2c1OC(C)(C)C2
InChIInChI=1S/C17H22O7S/c1-11-9-21-17(23-11,10-22-25(5,18)19)13-6-12-8-16(2,3)24-15(12)14(7-13)20-4/h6-7,9H,8,10H2,1-5H3
InChIKeySSFNLNREPOSSTJ-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.45
Rot. Bonds5

About [2-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-1,3-dioxol-2-yl]methyl methanesulfonate

[2-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-1,3-dioxol-2-yl]methyl methanesulfonate (PubChem CID 141335000) has the molecular formula C17H22O7S and a molecular weight of 370.42 g/mol. Its IUPAC name is [2-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-1,3-dioxol-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-1,3-dioxol-2-yl]methyl methanesulfonate
PubChem CID141335000
Molecular FormulaC17H22O7S
Molecular Weight370.42 g/mol
Exact Mass370.11
IUPAC Name[2-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-1,3-dioxol-2-yl]methyl methanesulfonate
SMILESCOc1cc(C2(COS(C)(=O)=O)OC=C(C)O2)cc2c1OC(C)(C)C2
InChIInChI=1S/C17H22O7S/c1-11-9-21-17(23-11,10-22-25(5,18)19)13-6-12-8-16(2,3)24-15(12)14(7-13)20-4/h6-7,9H,8,10H2,1-5H3
InChIKeySSFNLNREPOSSTJ-UHFFFAOYSA-N
XLogP2.45
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-1,3-dioxol-2-yl]methyl methanesulfonate?
The IUPAC name of [2-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-1,3-dioxol-2-yl]methyl methanesulfonate (CID 141335000) is [2-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-1,3-dioxol-2-yl]methyl methanesulfonate.
What is the SMILES notation for [2-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-1,3-dioxol-2-yl]methyl methanesulfonate?
The canonical SMILES for [2-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-1,3-dioxol-2-yl]methyl methanesulfonate is COc1cc(C2(COS(C)(=O)=O)OC=C(C)O2)cc2c1OC(C)(C)C2.
What is the InChIKey of [2-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-1,3-dioxol-2-yl]methyl methanesulfonate?
The InChIKey is SSFNLNREPOSSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O7S/c1-11-9-21-17(23-11,10-22-25(5,18)19)13-6-12-8-16(2,3)24-15(12)14(7-13)20-4/h6-7,9H,8,10H2,1-5H3.
What are the key properties of [2-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-1,3-dioxol-2-yl]methyl methanesulfonate?
[2-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-1,3-dioxol-2-yl]methyl methanesulfonate has a molecular weight of 370.42 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-1,3-dioxol-2-yl]methyl methanesulfonate is sourced from PubChem (CID 141335000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).