(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

C27H31NO8 — CID 10097378

IUPAC(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
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](OC[C@H]3CCCN3C)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O
InChIInChI=1S/C27H31NO8/c1-28-6-4-5-15(28)11-33-26-17-10-20-19(35-13-36-20)9-16(17)23(24-18(26)12-34-27(24)30)14-7-21(31-2)25(29)22(8-14)32-3/h7-10,15,18,23-24,26,29H,4-6,11-13H2,1-3H3/t15-,18?,23-,24+,26-/m1/s1
InChIKeyFRTOERPWLAFBGG-DKODHXOOSA-N
MW497.54 g/mol
LogP3.22
Rot. Bonds6

About (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

(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 (PubChem CID 10097378) has the molecular formula C27H31NO8 and a molecular weight of 497.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10097378
Molecular FormulaC27H31NO8
Molecular Weight497.54 g/mol
Exact Mass497.20
IUPAC Name(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
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](OC[C@H]3CCCN3C)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O
InChIInChI=1S/C27H31NO8/c1-28-6-4-5-15(28)11-33-26-17-10-20-19(35-13-36-20)9-16(17)23(24-18(26)12-34-27(24)30)14-7-21(31-2)25(29)22(8-14)32-3/h7-10,15,18,23-24,26,29H,4-6,11-13H2,1-3H3/t15-,18?,23-,24+,26-/m1/s1
InChIKeyFRTOERPWLAFBGG-DKODHXOOSA-N
XLogP3.22
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
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-[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
(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,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
(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)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(propan-2-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 10003420
(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,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-pyrrolidin-1-ylpropyldisulfanyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 164613494
(5aR,8aR,9R)-5-prop-2-enoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 10813588
(5R,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 14768893
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC[C@H]3CCCN3C)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O.
What is the InChIKey of (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?
The InChIKey is FRTOERPWLAFBGG-DKODHXOOSA-N. The full InChI is InChI=1S/C27H31NO8/c1-28-6-4-5-15(28)11-33-26-17-10-20-19(35-13-36-20)9-16(17)23(24-18(26)12-34-27(24)30)14-7-21(31-2)25(29)22(8-14)32-3/h7-10,15,18,23-24,26,29H,4-6,11-13H2,1-3H3/t15-,18?,23-,24+,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 497.54 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10097378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).