2-(3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-yl)-8-hydroxy-3,5,6,7-tetramethoxychromen-4-one

C19H16O11S — CID 171127189

IUPAC2-(3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-yl)-8-hydroxy-3,5,6,7-tetramethoxychromen-4-one
SMILESCOc1c(OC)c(OC)c2c(=O)c(OC)c(-c3c4cccc3OS(=O)(=O)O4)oc2c1O
InChIInChI=1S/C19H16O11S/c1-24-15-11-12(20)17(25-2)16(28-14(11)13(21)18(26-3)19(15)27-4)10-8-6-5-7-9(10)30-31(22,23)29-8/h5-7,21H,1-4H3
InChIKeyZNTSTDYVHUBFNU-UHFFFAOYSA-N
MW452.39 g/mol
LogP2.22
Rot. Bonds5

About 2-(3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-yl)-8-hydroxy-3,5,6,7-tetramethoxychromen-4-one

2-(3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-yl)-8-hydroxy-3,5,6,7-tetramethoxychromen-4-one (PubChem CID 171127189) has the molecular formula C19H16O11S and a molecular weight of 452.39 g/mol. Its IUPAC name is 2-(3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-yl)-8-hydroxy-3,5,6,7-tetramethoxychromen-4-one.

Molecular Properties

Compound Name2-(3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-yl)-8-hydroxy-3,5,6,7-tetramethoxychromen-4-one
PubChem CID171127189
Molecular FormulaC19H16O11S
Molecular Weight452.39 g/mol
Exact Mass452.04
IUPAC Name2-(3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-yl)-8-hydroxy-3,5,6,7-tetramethoxychromen-4-one
SMILESCOc1c(OC)c(OC)c2c(=O)c(OC)c(-c3c4cccc3OS(=O)(=O)O4)oc2c1O
InChIInChI=1S/C19H16O11S/c1-24-15-11-12(20)17(25-2)16(28-14(11)13(21)18(26-3)19(15)27-4)10-8-6-5-7-9(10)30-31(22,23)29-8/h5-7,21H,1-4H3
InChIKeyZNTSTDYVHUBFNU-UHFFFAOYSA-N
XLogP2.22
TPSA139.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-(3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-yl)-8-hydroxy-3,5,6,7-tetramethoxychromen-4-one with MolForge

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Related Compounds

2-(2,3-dihydroxyphenyl)-8-hydroxy-3,5,6,7-tetramethoxychromen-4-one
CID 172651857
3,5,8-trihydroxy-6,7-dimethoxy-2-phenylchromen-4-one
CID 70253991
3-hydroxy-1,2,4-trimethoxyxanthen-9-one
CID 5386265
6-hydroxy-3,3-dioxo-2,4,8-trioxa-3λ6-thiatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one
CID 140508999
2-(2,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-8-methoxychromen-4-one
CID 163060449
3,6-dihydroxy-5,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one
CID 10643114
5-hydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 14269668
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxy-8-methylchromen-4-one
CID 15137940
3,7-dihydroxy-5-methoxy-6,8-dimethyl-2-phenylchromen-4-one
CID 140843244
8-(dimethylamino)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one
CID 46211779
3,5,7-trihydroxy-6,8-dimethoxy-2-phenylchromen-4-one
CID 15290459
[6-acetyloxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
CID 10742532

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-yl)-8-hydroxy-3,5,6,7-tetramethoxychromen-4-one?
The IUPAC name of 2-(3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-yl)-8-hydroxy-3,5,6,7-tetramethoxychromen-4-one (CID 171127189) is 2-(3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-yl)-8-hydroxy-3,5,6,7-tetramethoxychromen-4-one.
What is the SMILES notation for 2-(3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-yl)-8-hydroxy-3,5,6,7-tetramethoxychromen-4-one?
The canonical SMILES for 2-(3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-yl)-8-hydroxy-3,5,6,7-tetramethoxychromen-4-one is COc1c(OC)c(OC)c2c(=O)c(OC)c(-c3c4cccc3OS(=O)(=O)O4)oc2c1O.
What is the InChIKey of 2-(3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-yl)-8-hydroxy-3,5,6,7-tetramethoxychromen-4-one?
The InChIKey is ZNTSTDYVHUBFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O11S/c1-24-15-11-12(20)17(25-2)16(28-14(11)13(21)18(26-3)19(15)27-4)10-8-6-5-7-9(10)30-31(22,23)29-8/h5-7,21H,1-4H3.
What are the key properties of 2-(3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-yl)-8-hydroxy-3,5,6,7-tetramethoxychromen-4-one?
2-(3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-yl)-8-hydroxy-3,5,6,7-tetramethoxychromen-4-one has a molecular weight of 452.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-yl)-8-hydroxy-3,5,6,7-tetramethoxychromen-4-one is sourced from PubChem (CID 171127189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).