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

C29H22O6 — CID 10647898

IUPAC3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(naphthalen-1-ylmethyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc3ccccc23)cc1
InChIInChI=1S/C29H22O6/c1-32-22-12-10-21(11-13-22)29(31)24(15-19-7-4-6-18-5-2-3-8-23(18)19)27(28(30)35-29)20-9-14-25-26(16-20)34-17-33-25/h2-14,16,31H,15,17H2,1H3
InChIKeyBEOPICWDIUVLRU-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.98
Rot. Bonds5

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

3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(naphthalen-1-ylmethyl)furan-2-one (PubChem CID 10647898) has the molecular formula C29H22O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(naphthalen-1-ylmethyl)furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(naphthalen-1-ylmethyl)furan-2-one
PubChem CID10647898
Molecular FormulaC29H22O6
Molecular Weight466.49 g/mol
Exact Mass466.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(naphthalen-1-ylmethyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc3ccccc23)cc1
InChIInChI=1S/C29H22O6/c1-32-22-12-10-21(11-13-22)29(31)24(15-19-7-4-6-18-5-2-3-8-23(18)19)27(28(30)35-29)20-9-14-25-26(16-20)34-17-33-25/h2-14,16,31H,15,17H2,1H3
InChIKeyBEOPICWDIUVLRU-UHFFFAOYSA-N
XLogP4.98
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-(1,3-Benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-one
CID 100492
Helioxanthin
CID 177023
Cleistanthin A
CID 4485134
Taiwanin C
CID 363127
PD-155080
CID 11742628
Propyl isome
CID 6750
Justicidin B
CID 442882
Taiwanin E
CID 493164
Cleistanthin
CID 44563408
Justicidin A
CID 159982
Justicidin E
CID 363128
Retrojusticidin B
CID 460888

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(naphthalen-1-ylmethyl)furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(naphthalen-1-ylmethyl)furan-2-one (CID 10647898) is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(naphthalen-1-ylmethyl)furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(naphthalen-1-ylmethyl)furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(naphthalen-1-ylmethyl)furan-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc3ccccc23)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(naphthalen-1-ylmethyl)furan-2-one?
The InChIKey is BEOPICWDIUVLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O6/c1-32-22-12-10-21(11-13-22)29(31)24(15-19-7-4-6-18-5-2-3-8-23(18)19)27(28(30)35-29)20-9-14-25-26(16-20)34-17-33-25/h2-14,16,31H,15,17H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(naphthalen-1-ylmethyl)furan-2-one?
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(naphthalen-1-ylmethyl)furan-2-one has a molecular weight of 466.49 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(naphthalen-1-ylmethyl)furan-2-one is sourced from PubChem (CID 10647898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).