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

C22H23NO8 — CID 69216929

IUPAC(5R,5aS,8aR,9R)-6-amino-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3C(N)OC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C22H23NO8/c1-26-14-4-9(5-15(27-2)20(14)28-3)16-10-6-12-13(30-8-29-12)7-11(10)19(24)18-17(16)22(25)31-21(18)23/h4-7,16-19,21,24H,8,23H2,1-3H3/t16-,17-,18+,19+,21?/m1/s1
InChIKeyIRYUGBOXTMGJTP-REPAQJBLSA-N
MW429.43 g/mol
LogP1.69
Rot. Bonds4

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

(5R,5aS,8aR,9R)-6-amino-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 69216929) has the molecular formula C22H23NO8 and a molecular weight of 429.43 g/mol. Its IUPAC name is (5R,5aS,8aR,9R)-6-amino-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5R,5aS,8aR,9R)-6-amino-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID69216929
Molecular FormulaC22H23NO8
Molecular Weight429.43 g/mol
Exact Mass429.14
IUPAC Name(5R,5aS,8aR,9R)-6-amino-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3C(N)OC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C22H23NO8/c1-26-14-4-9(5-15(27-2)20(14)28-3)16-10-6-12-13(30-8-29-12)7-11(10)19(24)18-17(16)22(25)31-21(18)23/h4-7,16-19,21,24H,8,23H2,1-3H3/t16-,17-,18+,19+,21?/m1/s1
InChIKeyIRYUGBOXTMGJTP-REPAQJBLSA-N
XLogP1.69
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5R,5aS,8aR,9R)-6-amino-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-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)-5,6-dihydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 10550557
(5R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70963379
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;hydrate
CID 56967273
(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;ethanol
CID 67769446
(5R,5aS,8aS,9R)-5-amino-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 10024722
(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;1-chloroprop-2-en-1-amine
CID 67875291
(5R,5aR,8aR,9R)-5-hydroxy-9-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 59584457
(5R,6S,7R,8R)-6,7-bis(hydroxymethyl)-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
CID 10549937
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 68740894
[4-[(5S,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] acetate
CID 11091490
(5R,8aR,9R)-5-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11212513
(3aS,4R,9S,9aR)-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
CID 162951250

Frequently Asked Questions

What is the IUPAC name of (5R,5aS,8aR,9R)-6-amino-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The IUPAC name of (5R,5aS,8aR,9R)-6-amino-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 69216929) is (5R,5aS,8aR,9R)-6-amino-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-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)-6-amino-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5R,5aS,8aR,9R)-6-amino-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3C(N)OC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of (5R,5aS,8aR,9R)-6-amino-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The InChIKey is IRYUGBOXTMGJTP-REPAQJBLSA-N. The full InChI is InChI=1S/C22H23NO8/c1-26-14-4-9(5-15(27-2)20(14)28-3)16-10-6-12-13(30-8-29-12)7-11(10)19(24)18-17(16)22(25)31-21(18)23/h4-7,16-19,21,24H,8,23H2,1-3H3/t16-,17-,18+,19+,21?/m1/s1.
What are the key properties of (5R,5aS,8aR,9R)-6-amino-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
(5R,5aS,8aR,9R)-6-amino-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 429.43 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aS,8aR,9R)-6-amino-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 69216929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).