(5R,5aS,8aR,9R)-5-[2-(dimethylamino)ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

C25H29NO8 — CID 90661868

IUPAC(5R,5aS,8aR,9R)-5-[2-(dimethylamino)ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OCCN(C)C)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C25H29NO8/c1-26(2)5-6-31-24-15-10-18-17(33-12-34-18)9-14(15)21(22-16(24)11-32-25(22)28)13-7-19(29-3)23(27)20(8-13)30-4/h7-10,16,21-22,24,27H,5-6,11-12H2,1-4H3/t16-,21-,22+,24+/m1/s1
InChIKeyZGHKEJXIWOMFNA-QQCJNWGMSA-N
MW471.51 g/mol
LogP2.69
Rot. Bonds7

About (5R,5aS,8aR,9R)-5-[2-(dimethylamino)ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

(5R,5aS,8aR,9R)-5-[2-(dimethylamino)ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 90661868) has the molecular formula C25H29NO8 and a molecular weight of 471.51 g/mol. Its IUPAC name is (5R,5aS,8aR,9R)-5-[2-(dimethylamino)ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5R,5aS,8aR,9R)-5-[2-(dimethylamino)ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID90661868
Molecular FormulaC25H29NO8
Molecular Weight471.51 g/mol
Exact Mass471.19
IUPAC Name(5R,5aS,8aR,9R)-5-[2-(dimethylamino)ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OCCN(C)C)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C25H29NO8/c1-26(2)5-6-31-24-15-10-18-17(33-12-34-18)9-14(15)21(22-16(24)11-32-25(22)28)13-7-19(29-3)23(27)20(8-13)30-4/h7-10,16,21-22,24,27H,5-6,11-12H2,1-4H3/t16-,21-,22+,24+/m1/s1
InChIKeyZGHKEJXIWOMFNA-QQCJNWGMSA-N
XLogP2.69
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5R,5aS,8aR,9R)-5-[2-(dimethylamino)ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one with MolForge

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Related Compounds

(5S,5aR,8aR,9R)-5-[2-(diethylamino)ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 18647635
(5R,5aR,9S)-9-[3-(dimethylamino)propyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride
CID 45264396
(5S,5aS,8aR,9R)-5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;dihydrochloride
CID 45264066
5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 3523784
(5S,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 10097378
1-[2-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]ethyl]pyrrolidin-2-one
CID 67923744
(5S,5aR,8aR,9R)-5-[[1-[3-(dimethylamino)propyl]triazol-4-yl]methoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 122177352
(5S,5aS,8aR,9R)-5-(dimethylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 90661892
(5R,5aR,9S)-9-[2-[dimethylamino(methyl)amino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride
CID 45264366
(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 15336522
(5S,5aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 169260456
3-[[(5S,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]propyl-dimethylsulfanium;4-methylbenzenesulfonate
CID 11765082

Frequently Asked Questions

What is the IUPAC name of (5R,5aS,8aR,9R)-5-[2-(dimethylamino)ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The IUPAC name of (5R,5aS,8aR,9R)-5-[2-(dimethylamino)ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 90661868) is (5R,5aS,8aR,9R)-5-[2-(dimethylamino)ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.
What is the SMILES notation for (5R,5aS,8aR,9R)-5-[2-(dimethylamino)ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5R,5aS,8aR,9R)-5-[2-(dimethylamino)ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@H](OCCN(C)C)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of (5R,5aS,8aR,9R)-5-[2-(dimethylamino)ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The InChIKey is ZGHKEJXIWOMFNA-QQCJNWGMSA-N. The full InChI is InChI=1S/C25H29NO8/c1-26(2)5-6-31-24-15-10-18-17(33-12-34-18)9-14(15)21(22-16(24)11-32-25(22)28)13-7-19(29-3)23(27)20(8-13)30-4/h7-10,16,21-22,24,27H,5-6,11-12H2,1-4H3/t16-,21-,22+,24+/m1/s1.
What are the key properties of (5R,5aS,8aR,9R)-5-[2-(dimethylamino)ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
(5R,5aS,8aR,9R)-5-[2-(dimethylamino)ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 471.51 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aS,8aR,9R)-5-[2-(dimethylamino)ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 90661868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).