(5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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

C30H28N4O7 — CID 25146954

IUPAC(5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(CNc5ccccc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C30H28N4O7/c1-37-24-8-16(9-25(38-2)29(24)35)26-19-10-22-23(41-15-40-22)11-20(19)28(21-14-39-30(36)27(21)26)34-13-18(32-33-34)12-31-17-6-4-3-5-7-17/h3-11,13,21,26-28,31,35H,12,14-15H2,1-2H3/t21-,26+,27-,28+/m0/s1
InChIKeyNBOAYFKMDBWDLM-GVQBMFDGSA-N
MW556.58 g/mol
LogP3.87
Rot. Bonds7

About (5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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

(5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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 (PubChem CID 25146954) has the molecular formula C30H28N4O7 and a molecular weight of 556.58 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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.

Molecular Properties

Compound Name(5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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
PubChem CID25146954
Molecular FormulaC30H28N4O7
Molecular Weight556.58 g/mol
Exact Mass556.20
IUPAC Name(5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(CNc5ccccc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C30H28N4O7/c1-37-24-8-16(9-25(38-2)29(24)35)26-19-10-22-23(41-15-40-22)11-20(19)28(21-14-39-30(36)27(21)26)34-13-18(32-33-34)12-31-17-6-4-3-5-7-17/h3-11,13,21,26-28,31,35H,12,14-15H2,1-2H3/t21-,26+,27-,28+/m0/s1
InChIKeyNBOAYFKMDBWDLM-GVQBMFDGSA-N
XLogP3.87
TPSA126.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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?
The IUPAC name of (5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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 25146954) is (5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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.
What is the SMILES notation for (5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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?
The canonical SMILES for (5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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 is COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(CNc5ccccc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of (5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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?
The InChIKey is NBOAYFKMDBWDLM-GVQBMFDGSA-N. The full InChI is InChI=1S/C30H28N4O7/c1-37-24-8-16(9-25(38-2)29(24)35)26-19-10-22-23(41-15-40-22)11-20(19)28(21-14-39-30(36)27(21)26)34-13-18(32-33-34)12-31-17-6-4-3-5-7-17/h3-11,13,21,26-28,31,35H,12,14-15H2,1-2H3/t21-,26+,27-,28+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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?
(5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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 has a molecular weight of 556.58 g/mol, XLogP of 3.87, 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)-5-[4-(anilinomethyl)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 is sourced from PubChem (CID 25146954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).