5-[(7,8-dihydroxy-2-thiophen-2-yl-1,2,4,4a,6,7,8,8a-octahydropyrano[3,2-d][1,3]oxazin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

C32H33NO12S — CID 163649395

IUPAC5-[(7,8-dihydroxy-2-thiophen-2-yl-1,2,4,4a,6,7,8,8a-octahydropyrano[3,2-d][1,3]oxazin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6cccs6)NC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O
InChIInChI=1S/C32H33NO12S/c1-38-19-6-13(7-20(39-2)26(19)34)23-14-8-17-18(43-12-42-17)9-15(14)29(16-10-41-31(37)24(16)23)45-32-28(36)27(35)25-21(44-32)11-40-30(33-25)22-4-3-5-46-22/h3-9,16,21,23-25,27-30,32-36H,10-12H2,1-2H3
InChIKeyIKYXDQBYBKVVPR-UHFFFAOYSA-N
MW655.68 g/mol
LogP2.33
Rot. Bonds6

About 5-[(7,8-dihydroxy-2-thiophen-2-yl-1,2,4,4a,6,7,8,8a-octahydropyrano[3,2-d][1,3]oxazin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

5-[(7,8-dihydroxy-2-thiophen-2-yl-1,2,4,4a,6,7,8,8a-octahydropyrano[3,2-d][1,3]oxazin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 163649395) has the molecular formula C32H33NO12S and a molecular weight of 655.68 g/mol. Its IUPAC name is 5-[(7,8-dihydroxy-2-thiophen-2-yl-1,2,4,4a,6,7,8,8a-octahydropyrano[3,2-d][1,3]oxazin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name5-[(7,8-dihydroxy-2-thiophen-2-yl-1,2,4,4a,6,7,8,8a-octahydropyrano[3,2-d][1,3]oxazin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
PubChem CID163649395
Molecular FormulaC32H33NO12S
Molecular Weight655.68 g/mol
Exact Mass655.17
IUPAC Name5-[(7,8-dihydroxy-2-thiophen-2-yl-1,2,4,4a,6,7,8,8a-octahydropyrano[3,2-d][1,3]oxazin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6cccs6)NC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O
InChIInChI=1S/C32H33NO12S/c1-38-19-6-13(7-20(39-2)26(19)34)23-14-8-17-18(43-12-42-17)9-15(14)29(16-10-41-31(37)24(16)23)45-32-28(36)27(35)25-21(44-32)11-40-30(33-25)22-4-3-5-46-22/h3-9,16,21,23-25,27-30,32-36H,10-12H2,1-2H3
InChIKeyIKYXDQBYBKVVPR-UHFFFAOYSA-N
XLogP2.33
TPSA163.63 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.68
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 5-[(7,8-dihydroxy-2-thiophen-2-yl-1,2,4,4a,6,7,8,8a-octahydropyrano[3,2-d][1,3]oxazin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one with MolForge

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Related Compounds

(5aR,8aS,9S)-5-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 59991123
(5R,5aS,8aS,9S)-5-[[(2S,4aS,6S,7S,8S,8aR)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 125463341
(5S,5aR,8aR,9R)-5-[[(8aS)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 171669599
(5R,5aS,8aR,9R)-5-[[(2S,4aR,6R,7S,8R,8aR)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 124587455
(5S,5aR,8aR,9R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 129029236
5-[(4,4-diamino-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 91044896
(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,8R,8aS)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-deuterio-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one
CID 46243893
(5S,5aR,8aR,9R)-5-[[(2S,4aR,6R,7S,8R,8aR)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 129406641
(5R,5aR,8aR,9R)-5-[[(2S,4aS,6S,7S,8S,8aR)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 101060364
(5S,5aR,8aS,9R)-5-[[(2S,4aR,6R,7R,8S,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 98456097
(5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 56841827
(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7S,8R,8aR)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 50989217

Frequently Asked Questions

What is the IUPAC name of 5-[(7,8-dihydroxy-2-thiophen-2-yl-1,2,4,4a,6,7,8,8a-octahydropyrano[3,2-d][1,3]oxazin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The IUPAC name of 5-[(7,8-dihydroxy-2-thiophen-2-yl-1,2,4,4a,6,7,8,8a-octahydropyrano[3,2-d][1,3]oxazin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 163649395) is 5-[(7,8-dihydroxy-2-thiophen-2-yl-1,2,4,4a,6,7,8,8a-octahydropyrano[3,2-d][1,3]oxazin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.
What is the SMILES notation for 5-[(7,8-dihydroxy-2-thiophen-2-yl-1,2,4,4a,6,7,8,8a-octahydropyrano[3,2-d][1,3]oxazin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The canonical SMILES for 5-[(7,8-dihydroxy-2-thiophen-2-yl-1,2,4,4a,6,7,8,8a-octahydropyrano[3,2-d][1,3]oxazin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6cccs6)NC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O.
What is the InChIKey of 5-[(7,8-dihydroxy-2-thiophen-2-yl-1,2,4,4a,6,7,8,8a-octahydropyrano[3,2-d][1,3]oxazin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The InChIKey is IKYXDQBYBKVVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO12S/c1-38-19-6-13(7-20(39-2)26(19)34)23-14-8-17-18(43-12-42-17)9-15(14)29(16-10-41-31(37)24(16)23)45-32-28(36)27(35)25-21(44-32)11-40-30(33-25)22-4-3-5-46-22/h3-9,16,21,23-25,27-30,32-36H,10-12H2,1-2H3.
What are the key properties of 5-[(7,8-dihydroxy-2-thiophen-2-yl-1,2,4,4a,6,7,8,8a-octahydropyrano[3,2-d][1,3]oxazin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
5-[(7,8-dihydroxy-2-thiophen-2-yl-1,2,4,4a,6,7,8,8a-octahydropyrano[3,2-d][1,3]oxazin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 655.68 g/mol, XLogP of 2.33, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7,8-dihydroxy-2-thiophen-2-yl-1,2,4,4a,6,7,8,8a-octahydropyrano[3,2-d][1,3]oxazin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 163649395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).