5-(4-hydroxy-3-methoxyphenyl)-11,11-dioxo-6,10,12-trioxa-11λ6-thiatricyclo[7.3.1.02,7]trideca-1(13),2(7),8-trien-4-ol

C16H14O8S — CID 123441304

IUPAC5-(4-hydroxy-3-methoxyphenyl)-11,11-dioxo-6,10,12-trioxa-11λ6-thiatricyclo[7.3.1.02,7]trideca-1(13),2(7),8-trien-4-ol
SMILESCOc1cc(C2Oc3cc4cc(c3CC2O)OS(=O)(=O)O4)ccc1O
InChIInChI=1S/C16H14O8S/c1-21-15-4-8(2-3-11(15)17)16-12(18)7-10-13(22-16)5-9-6-14(10)24-25(19,20)23-9/h2-6,12,16-18H,7H2,1H3
InChIKeyKNGBWRVHPGHZOJ-UHFFFAOYSA-N
MW366.35 g/mol
LogP1.45
Rot. Bonds2

About 5-(4-hydroxy-3-methoxyphenyl)-11,11-dioxo-6,10,12-trioxa-11λ6-thiatricyclo[7.3.1.02,7]trideca-1(13),2(7),8-trien-4-ol

5-(4-hydroxy-3-methoxyphenyl)-11,11-dioxo-6,10,12-trioxa-11λ6-thiatricyclo[7.3.1.02,7]trideca-1(13),2(7),8-trien-4-ol (PubChem CID 123441304) has the molecular formula C16H14O8S and a molecular weight of 366.35 g/mol. Its IUPAC name is 5-(4-hydroxy-3-methoxyphenyl)-11,11-dioxo-6,10,12-trioxa-11λ6-thiatricyclo[7.3.1.02,7]trideca-1(13),2(7),8-trien-4-ol.

Molecular Properties

Compound Name5-(4-hydroxy-3-methoxyphenyl)-11,11-dioxo-6,10,12-trioxa-11λ6-thiatricyclo[7.3.1.02,7]trideca-1(13),2(7),8-trien-4-ol
PubChem CID123441304
Molecular FormulaC16H14O8S
Molecular Weight366.35 g/mol
Exact Mass366.04
IUPAC Name5-(4-hydroxy-3-methoxyphenyl)-11,11-dioxo-6,10,12-trioxa-11λ6-thiatricyclo[7.3.1.02,7]trideca-1(13),2(7),8-trien-4-ol
SMILESCOc1cc(C2Oc3cc4cc(c3CC2O)OS(=O)(=O)O4)ccc1O
InChIInChI=1S/C16H14O8S/c1-21-15-4-8(2-3-11(15)17)16-12(18)7-10-13(22-16)5-9-6-14(10)24-25(19,20)23-9/h2-6,12,16-18H,7H2,1H3
InChIKeyKNGBWRVHPGHZOJ-UHFFFAOYSA-N
XLogP1.45
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(4-hydroxy-3-methoxyphenyl)-11,11-dioxo-6,10,12-trioxa-11λ6-thiatricyclo[7.3.1.02,7]trideca-1(13),2(7),8-trien-4-ol with MolForge

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Related Compounds

[3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate
CID 78119649
(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8,11-triol
CID 162926206
(3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
CID 102352404
2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 54571165
[2-methoxy-4-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenyl] hydrogen sulfate
CID 71251657
[2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate
CID 71579211
ethane;(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 91371558
2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 607273
[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate
CID 71579213
2-methoxy-4-[(2S,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 162670180
(3aS,6aS)-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 101432518
azane;[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate
CID 71579212

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-11,11-dioxo-6,10,12-trioxa-11λ6-thiatricyclo[7.3.1.02,7]trideca-1(13),2(7),8-trien-4-ol?
The IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-11,11-dioxo-6,10,12-trioxa-11λ6-thiatricyclo[7.3.1.02,7]trideca-1(13),2(7),8-trien-4-ol (CID 123441304) is 5-(4-hydroxy-3-methoxyphenyl)-11,11-dioxo-6,10,12-trioxa-11λ6-thiatricyclo[7.3.1.02,7]trideca-1(13),2(7),8-trien-4-ol.
What is the SMILES notation for 5-(4-hydroxy-3-methoxyphenyl)-11,11-dioxo-6,10,12-trioxa-11λ6-thiatricyclo[7.3.1.02,7]trideca-1(13),2(7),8-trien-4-ol?
The canonical SMILES for 5-(4-hydroxy-3-methoxyphenyl)-11,11-dioxo-6,10,12-trioxa-11λ6-thiatricyclo[7.3.1.02,7]trideca-1(13),2(7),8-trien-4-ol is COc1cc(C2Oc3cc4cc(c3CC2O)OS(=O)(=O)O4)ccc1O.
What is the InChIKey of 5-(4-hydroxy-3-methoxyphenyl)-11,11-dioxo-6,10,12-trioxa-11λ6-thiatricyclo[7.3.1.02,7]trideca-1(13),2(7),8-trien-4-ol?
The InChIKey is KNGBWRVHPGHZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O8S/c1-21-15-4-8(2-3-11(15)17)16-12(18)7-10-13(22-16)5-9-6-14(10)24-25(19,20)23-9/h2-6,12,16-18H,7H2,1H3.
What are the key properties of 5-(4-hydroxy-3-methoxyphenyl)-11,11-dioxo-6,10,12-trioxa-11λ6-thiatricyclo[7.3.1.02,7]trideca-1(13),2(7),8-trien-4-ol?
5-(4-hydroxy-3-methoxyphenyl)-11,11-dioxo-6,10,12-trioxa-11λ6-thiatricyclo[7.3.1.02,7]trideca-1(13),2(7),8-trien-4-ol has a molecular weight of 366.35 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-3-methoxyphenyl)-11,11-dioxo-6,10,12-trioxa-11λ6-thiatricyclo[7.3.1.02,7]trideca-1(13),2(7),8-trien-4-ol is sourced from PubChem (CID 123441304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).