(8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-(1H-pyrrol-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

C32H33NO13 — CID 71182842

IUPAC(8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-(1H-pyrrol-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
SMILESCOc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](c6ccc[nH]6)OC5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O
InChIInChI=1S/C32H33NO13/c1-38-20-6-13(7-21(39-2)25(20)34)23-14-8-18-19(43-12-42-18)9-15(14)28(16-10-40-30(37)24(16)23)45-32-27(36)26(35)29-22(44-32)11-41-31(46-29)17-4-3-5-33-17/h3-9,16,22-24,26-29,31-36H,10-12H2,1-2H3/t16?,22-,23-,24+,26-,27-,28?,29?,31-,32+/m1/s1
InChIKeyBGTXBGWDFVDDIR-YCKXJOKMSA-N
MW639.61 g/mol
LogP2.02
Rot. Bonds6

About (8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-(1H-pyrrol-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

(8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-(1H-pyrrol-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 (PubChem CID 71182842) has the molecular formula C32H33NO13 and a molecular weight of 639.61 g/mol. Its IUPAC name is (8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-(1H-pyrrol-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.

Molecular Properties

Compound Name(8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-(1H-pyrrol-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
PubChem CID71182842
Molecular FormulaC32H33NO13
Molecular Weight639.61 g/mol
Exact Mass639.20
IUPAC Name(8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-(1H-pyrrol-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
SMILESCOc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](c6ccc[nH]6)OC5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O
InChIInChI=1S/C32H33NO13/c1-38-20-6-13(7-21(39-2)25(20)34)23-14-8-18-19(43-12-42-18)9-15(14)28(16-10-40-30(37)24(16)23)45-32-27(36)26(35)29-22(44-32)11-41-31(46-29)17-4-3-5-33-17/h3-9,16,22-24,26-29,31-36H,10-12H2,1-2H3/t16?,22-,23-,24+,26-,27-,28?,29?,31-,32+/m1/s1
InChIKeyBGTXBGWDFVDDIR-YCKXJOKMSA-N
XLogP2.02
TPSA176.62 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.61
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-(1H-pyrrol-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-(1H-pyrrol-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?
The IUPAC name of (8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-(1H-pyrrol-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 71182842) is (8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-(1H-pyrrol-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.
What is the SMILES notation for (8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-(1H-pyrrol-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?
The canonical SMILES for (8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-(1H-pyrrol-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 is COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](c6ccc[nH]6)OC5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O.
What is the InChIKey of (8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-(1H-pyrrol-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?
The InChIKey is BGTXBGWDFVDDIR-YCKXJOKMSA-N. The full InChI is InChI=1S/C32H33NO13/c1-38-20-6-13(7-21(39-2)25(20)34)23-14-8-18-19(43-12-42-18)9-15(14)28(16-10-40-30(37)24(16)23)45-32-27(36)26(35)29-22(44-32)11-41-31(46-29)17-4-3-5-33-17/h3-9,16,22-24,26-29,31-36H,10-12H2,1-2H3/t16?,22-,23-,24+,26-,27-,28?,29?,31-,32+/m1/s1.
What are the key properties of (8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-(1H-pyrrol-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?
(8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-(1H-pyrrol-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 has a molecular weight of 639.61 g/mol, XLogP of 2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-(1H-pyrrol-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 is sourced from PubChem (CID 71182842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).