2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)furo[3,2-c]chromen-4-one

C27H14O8 — CID 127252711

IUPAC2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)furo[3,2-c]chromen-4-one
SMILESO=c1oc2ccccc2c(O)c1-c1c(-c2ccc3c(c2)OCO3)oc2c1c(=O)oc1ccccc12
InChIInChI=1S/C27H14O8/c28-23-14-5-1-3-7-16(14)33-26(29)21(23)20-22-25(15-6-2-4-8-17(15)34-27(22)30)35-24(20)13-9-10-18-19(11-13)32-12-31-18/h1-11,28H,12H2
InChIKeyLDDFXPTXAOONHA-UHFFFAOYSA-N
MW466.40 g/mol
LogP5.41
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)furo[3,2-c]chromen-4-one

2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)furo[3,2-c]chromen-4-one (PubChem CID 127252711) has the molecular formula C27H14O8 and a molecular weight of 466.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)furo[3,2-c]chromen-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)furo[3,2-c]chromen-4-one
PubChem CID127252711
Molecular FormulaC27H14O8
Molecular Weight466.40 g/mol
Exact Mass466.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)furo[3,2-c]chromen-4-one
SMILESO=c1oc2ccccc2c(O)c1-c1c(-c2ccc3c(c2)OCO3)oc2c1c(=O)oc1ccccc12
InChIInChI=1S/C27H14O8/c28-23-14-5-1-3-7-16(14)33-26(29)21(23)20-22-25(15-6-2-4-8-17(15)34-27(22)30)35-24(20)13-9-10-18-19(11-13)32-12-31-18/h1-11,28H,12H2
InChIKeyLDDFXPTXAOONHA-UHFFFAOYSA-N
XLogP5.41
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.40
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid
CID 125427913
3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one
CID 86100284
[2-(1,3-benzodioxol-5-yl)-1-benzofuran-3-yl]methanol
CID 11380149
2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid
CID 135638657
2-(1,3-benzodioxol-5-yl)-3-benzoylchromen-4-one
CID 14385989
2-(1,3-benzodioxol-5-yl)-3-hydroxy-8-methoxychromen-4-one
CID 18372889
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one
CID 54715835
7-amino-2-(1,3-benzodioxol-5-yl)-3-hydroxychromen-4-one
CID 142651080
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-hydroxychromen-2-one
CID 54679774
7-amino-2-(1,3-benzodioxol-5-yl)-6-chloro-3-hydroxychromen-4-one
CID 142651076
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-7-methoxychromen-2-one
CID 54678958
3-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 59746836

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)furo[3,2-c]chromen-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)furo[3,2-c]chromen-4-one (CID 127252711) is 2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)furo[3,2-c]chromen-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)furo[3,2-c]chromen-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)furo[3,2-c]chromen-4-one is O=c1oc2ccccc2c(O)c1-c1c(-c2ccc3c(c2)OCO3)oc2c1c(=O)oc1ccccc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)furo[3,2-c]chromen-4-one?
The InChIKey is LDDFXPTXAOONHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14O8/c28-23-14-5-1-3-7-16(14)33-26(29)21(23)20-22-25(15-6-2-4-8-17(15)34-27(22)30)35-24(20)13-9-10-18-19(11-13)32-12-31-18/h1-11,28H,12H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)furo[3,2-c]chromen-4-one?
2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)furo[3,2-c]chromen-4-one has a molecular weight of 466.40 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)furo[3,2-c]chromen-4-one is sourced from PubChem (CID 127252711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).