3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

C26H20O8 — CID 10671649

IUPAC3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H20O8/c1-29-18-6-4-17(5-7-18)26(28)19(10-15-2-8-20-22(11-15)32-13-30-20)24(25(27)34-26)16-3-9-21-23(12-16)33-14-31-21/h2-9,11-12,28H,10,13-14H2,1H3
InChIKeyKRKNSARESAMDEE-UHFFFAOYSA-N
MW460.44 g/mol
LogP3.55
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (PubChem CID 10671649) has the molecular formula C26H20O8 and a molecular weight of 460.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
PubChem CID10671649
Molecular FormulaC26H20O8
Molecular Weight460.44 g/mol
Exact Mass460.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H20O8/c1-29-18-6-4-17(5-7-18)26(28)19(10-15-2-8-20-22(11-15)32-13-30-20)24(25(27)34-26)16-3-9-21-23(12-16)33-14-31-21/h2-9,11-12,28H,10,13-14H2,1H3
InChIKeyKRKNSARESAMDEE-UHFFFAOYSA-N
XLogP3.55
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one with MolForge

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Related Compounds

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PD-155080
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2,3-Bis-Benzo(1,3)Dioxol-5-Ylmethyl-Succinic Acid
CID 5496628
(-)-Savinin
CID 5281867
acs.jmedchem.1c00409_ST.491
CID 6509497
Kusunokinin
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (CID 10671649) is 3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The InChIKey is KRKNSARESAMDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O8/c1-29-18-6-4-17(5-7-18)26(28)19(10-15-2-8-20-22(11-15)32-13-30-20)24(25(27)34-26)16-3-9-21-23(12-16)33-14-31-21/h2-9,11-12,28H,10,13-14H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 460.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is sourced from PubChem (CID 10671649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).