(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

C27H33NO8 — CID 18647635

IUPAC(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
SMILESCCN(CC)CCO[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3
InChIInChI=1S/C27H33NO8/c1-5-28(6-2)7-8-33-26-17-12-20-19(35-14-36-20)11-16(17)23(24-18(26)13-34-27(24)30)15-9-21(31-3)25(29)22(10-15)32-4/h9-12,18,23-24,26,29H,5-8,13-14H2,1-4H3/t18-,23+,24-,26+/m0/s1
InChIKeyBYFPBYYTNMABLD-DLTDCEFJSA-N
MW499.56 g/mol
LogP3.47
Rot. Bonds9

About (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

(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 (PubChem CID 18647635) has the molecular formula C27H33NO8 and a molecular weight of 499.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18647635
Molecular FormulaC27H33NO8
Molecular Weight499.56 g/mol
Exact Mass499.22
IUPAC Name(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
SMILESCCN(CC)CCO[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3
InChIInChI=1S/C27H33NO8/c1-5-28(6-2)7-8-33-26-17-12-20-19(35-14-36-20)11-16(17)23(24-18(26)13-34-27(24)30)15-9-21(31-3)25(29)22(10-15)32-4/h9-12,18,23-24,26,29H,5-8,13-14H2,1-4H3/t18-,23+,24-,26+/m0/s1
InChIKeyBYFPBYYTNMABLD-DLTDCEFJSA-N
XLogP3.47
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 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
(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
N-[(5S,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[2-(diethylamino)ethylamino]propanamide
CID 143943770
(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-(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)-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
(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,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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)CCO[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3.
What is the InChIKey of (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?
The InChIKey is BYFPBYYTNMABLD-DLTDCEFJSA-N. The full InChI is InChI=1S/C27H33NO8/c1-5-28(6-2)7-8-33-26-17-12-20-19(35-14-36-20)11-16(17)23(24-18(26)13-34-27(24)30)15-9-21(31-3)25(29)22(10-15)32-4/h9-12,18,23-24,26,29H,5-8,13-14H2,1-4H3/t18-,23+,24-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 499.56 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18647635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).