6-(4-chlorophenoxy)-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C17H17ClO7 — CID 4629460

IUPAC6-(4-chlorophenoxy)-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESOC1C(Oc2ccc(Cl)cc2)OC2COC(c3ccco3)OC2C1O
InChIInChI=1S/C17H17ClO7/c18-9-3-5-10(6-4-9)23-17-14(20)13(19)15-12(24-17)8-22-16(25-15)11-2-1-7-21-11/h1-7,12-17,19-20H,8H2
InChIKeySPJMEJOZODHPJS-UHFFFAOYSA-N
MW368.77 g/mol
LogP1.87
Rot. Bonds3

About 6-(4-chlorophenoxy)-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

6-(4-chlorophenoxy)-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 4629460) has the molecular formula C17H17ClO7 and a molecular weight of 368.77 g/mol. Its IUPAC name is 6-(4-chlorophenoxy)-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name6-(4-chlorophenoxy)-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID4629460
Molecular FormulaC17H17ClO7
Molecular Weight368.77 g/mol
Exact Mass368.07
IUPAC Name6-(4-chlorophenoxy)-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESOC1C(Oc2ccc(Cl)cc2)OC2COC(c3ccco3)OC2C1O
InChIInChI=1S/C17H17ClO7/c18-9-3-5-10(6-4-9)23-17-14(20)13(19)15-12(24-17)8-22-16(25-15)11-2-1-7-21-11/h1-7,12-17,19-20H,8H2
InChIKeySPJMEJOZODHPJS-UHFFFAOYSA-N
XLogP1.87
TPSA90.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.77
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenoxy)-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of 6-(4-chlorophenoxy)-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 4629460) is 6-(4-chlorophenoxy)-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for 6-(4-chlorophenoxy)-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for 6-(4-chlorophenoxy)-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is OC1C(Oc2ccc(Cl)cc2)OC2COC(c3ccco3)OC2C1O.
What is the InChIKey of 6-(4-chlorophenoxy)-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is SPJMEJOZODHPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO7/c18-9-3-5-10(6-4-9)23-17-14(20)13(19)15-12(24-17)8-22-16(25-15)11-2-1-7-21-11/h1-7,12-17,19-20H,8H2.
What are the key properties of 6-(4-chlorophenoxy)-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
6-(4-chlorophenoxy)-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 368.77 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenoxy)-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 4629460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).