(5S,5aS,8aR,9R)-5-[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

C36H39N3O8 — CID 71493887

IUPAC(5S,5aS,8aR,9R)-5-[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCCC(C)(C)c1ccc(OCc2cn([C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)nn2)cc1
InChIInChI=1S/C36H39N3O8/c1-7-36(2,3)21-8-10-23(11-9-21)44-17-22-16-39(38-37-22)33-25-15-28-27(46-19-47-28)14-24(25)31(32-26(33)18-45-35(32)40)20-12-29(41-4)34(43-6)30(13-20)42-5/h8-16,26,31-33H,7,17-19H2,1-6H3/t26-,31+,32-,33+/m0/s1
InChIKeyKCJXQRWRRRNPJZ-NEVPTIFISA-N
MW641.72 g/mol
LogP5.82
Rot. Bonds10

About (5S,5aS,8aR,9R)-5-[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

(5S,5aS,8aR,9R)-5-[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 71493887) has the molecular formula C36H39N3O8 and a molecular weight of 641.72 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5S,5aS,8aR,9R)-5-[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
PubChem CID71493887
Molecular FormulaC36H39N3O8
Molecular Weight641.72 g/mol
Exact Mass641.27
IUPAC Name(5S,5aS,8aR,9R)-5-[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCCC(C)(C)c1ccc(OCc2cn([C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)nn2)cc1
InChIInChI=1S/C36H39N3O8/c1-7-36(2,3)21-8-10-23(11-9-21)44-17-22-16-39(38-37-22)33-25-15-28-27(46-19-47-28)14-24(25)31(32-26(33)18-45-35(32)40)20-12-29(41-4)34(43-6)30(13-20)42-5/h8-16,26,31-33H,7,17-19H2,1-6H3/t26-,31+,32-,33+/m0/s1
InChIKeyKCJXQRWRRRNPJZ-NEVPTIFISA-N
XLogP5.82
TPSA112.39 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.72
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (5S,5aS,8aR,9R)-5-[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one with MolForge

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Related Compounds

(5S,5aS,8aR,9R)-5-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 25033285
(5S,5aS,8aR,9R)-5-[4-[(dimethylamino)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 54769189
(5S,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 71494529
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methoxy-2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 155510612
(5S,5aS,8aR,9R)-5-(4-ethyltriazol-1-yl)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 53248794
(5S,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-thiophen-3-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 71494830
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methyl-2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 155561398
[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methyl 4-cyclopentylpiperazine-1-carboxylate
CID 71699638
[(2R,3R,4S,5R,6R)-6-[[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 24796109
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 24772974
(5S,5aS,8aR,9R)-5-[4-[[(7-bromo-2-oxochromen-4-yl)amino]methyl]triazol-1-yl]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 155546379
(5S,5aS,8aR,9R)-5-(5-benzoyltetrazol-1-yl)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 122180885

Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-5-[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The IUPAC name of (5S,5aS,8aR,9R)-5-[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 71493887) is (5S,5aS,8aR,9R)-5-[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.
What is the SMILES notation for (5S,5aS,8aR,9R)-5-[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5S,5aS,8aR,9R)-5-[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is CCC(C)(C)c1ccc(OCc2cn([C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)nn2)cc1.
What is the InChIKey of (5S,5aS,8aR,9R)-5-[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The InChIKey is KCJXQRWRRRNPJZ-NEVPTIFISA-N. The full InChI is InChI=1S/C36H39N3O8/c1-7-36(2,3)21-8-10-23(11-9-21)44-17-22-16-39(38-37-22)33-25-15-28-27(46-19-47-28)14-24(25)31(32-26(33)18-45-35(32)40)20-12-29(41-4)34(43-6)30(13-20)42-5/h8-16,26,31-33H,7,17-19H2,1-6H3/t26-,31+,32-,33+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-5-[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
(5S,5aS,8aR,9R)-5-[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 641.72 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,9R)-5-[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 71493887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).