(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

C32H32O13S — CID 46243893

IUPAC(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
SMILES[2H][C@@]1(c2cc(OC)c(O)c(OC)c2)c2cc3c(cc2[C@@H](O[C@@H]2O[C@@H]4CO[C@@H](c5cccs5)O[C@H]4[C@H](O)C2O)[C@H]2COC(=O)[C@@H]21)OCO3
InChIInChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27?,28+,29+,31+,32-/m0/s1/i23D
InChIKeyNRUKOCRGYNPUPR-IUVWGGKGSA-N
MW657.67 g/mol
LogP2.75
Rot. Bonds6

About (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

(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 (PubChem CID 46243893) has the molecular formula C32H32O13S and a molecular weight of 657.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46243893
Molecular FormulaC32H32O13S
Molecular Weight657.67 g/mol
Exact Mass657.16
IUPAC Name(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
SMILES[2H][C@@]1(c2cc(OC)c(O)c(OC)c2)c2cc3c(cc2[C@@H](O[C@@H]2O[C@@H]4CO[C@@H](c5cccs5)O[C@H]4[C@H](O)C2O)[C@H]2COC(=O)[C@@H]21)OCO3
InChIInChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27?,28+,29+,31+,32-/m0/s1/i23D
InChIKeyNRUKOCRGYNPUPR-IUVWGGKGSA-N
XLogP2.75
TPSA160.83 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.67
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze (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 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
(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5,8,8-trideuterio-5-(4-hydroxy-3,5-dimethoxyphenyl)-8a,9-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one
CID 59359714
(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
(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,5,8,8-pentadeuterio-5-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]-8a,9-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,6,6-tetradeuterio-9-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]-5,5a,8a,9-tetrahydro-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;(5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2,5-trideuterio-5-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]-5a,8,8a,9-tetrahydro-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one
CID 158281911
(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-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;1,3-bis(2-chloroethyl)-1-nitrosourea
CID 87808752
(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-4,4-dideuterio-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,2-dideuterio-9-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 59359723
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
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
(5S,5aR,8aR,9R)-5-[[(4aR,7R,8R,8aS)-7,8-dihydroxy-2-(trideuterio(113C)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 76973467

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H][C@@]1(c2cc(OC)c(O)c(OC)c2)c2cc3c(cc2[C@@H](O[C@@H]2O[C@@H]4CO[C@@H](c5cccs5)O[C@H]4[C@H](O)C2O)[C@H]2COC(=O)[C@@H]21)OCO3.
What is the InChIKey of (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?
The InChIKey is NRUKOCRGYNPUPR-IUVWGGKGSA-N. The full InChI is InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27?,28+,29+,31+,32-/m0/s1/i23D.
What are the key properties of (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?
(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 has a molecular weight of 657.67 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46243893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).