3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-6,7-dihydroxychromen-2-one

C16H10O6 — CID 139592645

IUPAC3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-6,7-dihydroxychromen-2-one
SMILESO=c1oc2cc(O)c(O)cc2cc1-c1ccc2cc1OCO2
InChIInChI=1S/C16H10O6/c17-12-4-8-3-11(16(19)22-14(8)6-13(12)18)10-2-1-9-5-15(10)21-7-20-9/h1-6,17-18H,7H2
InChIKeyRWGPLUGVNCFULH-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.60
Rot. Bonds1

About 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-6,7-dihydroxychromen-2-one

3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-6,7-dihydroxychromen-2-one (PubChem CID 139592645) has the molecular formula C16H10O6 and a molecular weight of 298.25 g/mol. Its IUPAC name is 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-6,7-dihydroxychromen-2-one.

Molecular Properties

Compound Name3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-6,7-dihydroxychromen-2-one
PubChem CID139592645
Molecular FormulaC16H10O6
Molecular Weight298.25 g/mol
Exact Mass298.05
IUPAC Name3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-6,7-dihydroxychromen-2-one
SMILESO=c1oc2cc(O)c(O)cc2cc1-c1ccc2cc1OCO2
InChIInChI=1S/C16H10O6/c17-12-4-8-3-11(16(19)22-14(8)6-13(12)18)10-2-1-9-5-15(10)21-7-20-9/h1-6,17-18H,7H2
InChIKeyRWGPLUGVNCFULH-UHFFFAOYSA-N
XLogP2.60
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6,7-dihydroxy-3-(4-iodophenyl)chromen-2-one
CID 23371948
6,7-dihydroxy-3-thiophen-2-ylchromen-2-one
CID 23371942
3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one
CID 44562448
3-(2-hydroxyphenyl)chromen-2-one
CID 819892
6,7-dihydroxychromen-2-one
CID 5281416
(2R)-6-(2,4-dihydroxyphenyl)-2-(hydroxymethyl)-3,3-dimethyl-2H-furo[3,2-g]chromen-7-one
CID 162964938
4,5-dihydroxy-2-(6-hydroxy-2-oxochromen-3-yl)benzoic acid
CID 86288794
3-(2-hydroxyphenyl)-7-methylchromen-2-one
CID 164686833
6,7-dihydroxychromen-2-one;phosphane
CID 175526881
N-(6,7-dihydroxy-2-oxochromen-3-yl)formamide
CID 5487534
3-(2,4-diethylphenyl)-7-hydroxychromen-2-one
CID 126606459
3-(2-hydroxy-5-methoxyphenyl)-7-methoxychromen-2-one
CID 156776464

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-6,7-dihydroxychromen-2-one?
The IUPAC name of 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-6,7-dihydroxychromen-2-one (CID 139592645) is 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-6,7-dihydroxychromen-2-one.
What is the SMILES notation for 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-6,7-dihydroxychromen-2-one?
The canonical SMILES for 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-6,7-dihydroxychromen-2-one is O=c1oc2cc(O)c(O)cc2cc1-c1ccc2cc1OCO2.
What is the InChIKey of 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-6,7-dihydroxychromen-2-one?
The InChIKey is RWGPLUGVNCFULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O6/c17-12-4-8-3-11(16(19)22-14(8)6-13(12)18)10-2-1-9-5-15(10)21-7-20-9/h1-6,17-18H,7H2.
What are the key properties of 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-6,7-dihydroxychromen-2-one?
3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-6,7-dihydroxychromen-2-one has a molecular weight of 298.25 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-6,7-dihydroxychromen-2-one is sourced from PubChem (CID 139592645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).