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

C31H30N4O7 — CID 25146787

IUPAC(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(2-methylanilino)methyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(CNc5ccccc5C)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C31H30N4O7/c1-16-6-4-5-7-22(16)32-12-18-13-35(34-33-18)29-20-11-24-23(41-15-42-24)10-19(20)27(28-21(29)14-40-31(28)37)17-8-25(38-2)30(36)26(9-17)39-3/h4-11,13,21,27-29,32,36H,12,14-15H2,1-3H3/t21-,27+,28-,29+/m0/s1
InChIKeyGRYDWYKJDXLYKW-MHTDFPPDSA-N
MW570.60 g/mol
LogP4.17
Rot. Bonds7

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

(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(2-methylanilino)methyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 25146787) has the molecular formula C31H30N4O7 and a molecular weight of 570.60 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(2-methylanilino)methyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(2-methylanilino)methyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
PubChem CID25146787
Molecular FormulaC31H30N4O7
Molecular Weight570.60 g/mol
Exact Mass570.21
IUPAC Name(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(2-methylanilino)methyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(CNc5ccccc5C)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C31H30N4O7/c1-16-6-4-5-7-22(16)32-12-18-13-35(34-33-18)29-20-11-24-23(41-15-42-24)10-19(20)27(28-21(29)14-40-31(28)37)17-8-25(38-2)30(36)26(9-17)39-3/h4-11,13,21,27-29,32,36H,12,14-15H2,1-3H3/t21-,27+,28-,29+/m0/s1
InChIKeyGRYDWYKJDXLYKW-MHTDFPPDSA-N
XLogP4.17
TPSA126.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(2-methylanilino)methyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The IUPAC name of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(2-methylanilino)methyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 25146787) is (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(2-methylanilino)methyl]triazol-1-yl]-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)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(2-methylanilino)methyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(2-methylanilino)methyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(CNc5ccccc5C)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(2-methylanilino)methyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The InChIKey is GRYDWYKJDXLYKW-MHTDFPPDSA-N. The full InChI is InChI=1S/C31H30N4O7/c1-16-6-4-5-7-22(16)32-12-18-13-35(34-33-18)29-20-11-24-23(41-15-42-24)10-19(20)27(28-21(29)14-40-31(28)37)17-8-25(38-2)30(36)26(9-17)39-3/h4-11,13,21,27-29,32,36H,12,14-15H2,1-3H3/t21-,27+,28-,29+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(2-methylanilino)methyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(2-methylanilino)methyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 570.60 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(2-methylanilino)methyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 25146787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).