(3S,3aS,9bR)-8-[[3-(3,4-dimethoxyphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one

C26H29N3O5 — CID 71574426

IUPAC(3S,3aS,9bR)-8-[[3-(3,4-dimethoxyphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCOc1ccc(-n2nncc2COc2cc(C)c3c(c2C)[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC3)cc1OC
InChIInChI=1S/C26H29N3O5/c1-14-10-22(16(3)24-19(14)7-8-20-15(2)26(30)34-25(20)24)33-13-18-12-27-28-29(18)17-6-9-21(31-4)23(11-17)32-5/h6,9-12,15,20,25H,7-8,13H2,1-5H3/t15-,20-,25+/m0/s1
InChIKeyULJKZBMEQWSVGB-PCKXHRCSSA-N
MW463.53 g/mol
LogP4.28
Rot. Bonds6

About (3S,3aS,9bR)-8-[[3-(3,4-dimethoxyphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one

(3S,3aS,9bR)-8-[[3-(3,4-dimethoxyphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 71574426) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is (3S,3aS,9bR)-8-[[3-(3,4-dimethoxyphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,9bR)-8-[[3-(3,4-dimethoxyphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID71574426
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name(3S,3aS,9bR)-8-[[3-(3,4-dimethoxyphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCOc1ccc(-n2nncc2COc2cc(C)c3c(c2C)[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC3)cc1OC
InChIInChI=1S/C26H29N3O5/c1-14-10-22(16(3)24-19(14)7-8-20-15(2)26(30)34-25(20)24)33-13-18-12-27-28-29(18)17-6-9-21(31-4)23(11-17)32-5/h6,9-12,15,20,25H,7-8,13H2,1-5H3/t15-,20-,25+/m0/s1
InChIKeyULJKZBMEQWSVGB-PCKXHRCSSA-N
XLogP4.28
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3S,3aS,9bR)-8-[[3-(3,4-dimethoxyphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-8-[[3-(3,4-dimethoxyphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,9bR)-8-[[3-(3,4-dimethoxyphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (CID 71574426) is (3S,3aS,9bR)-8-[[3-(3,4-dimethoxyphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,9bR)-8-[[3-(3,4-dimethoxyphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,9bR)-8-[[3-(3,4-dimethoxyphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is COc1ccc(-n2nncc2COc2cc(C)c3c(c2C)[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC3)cc1OC.
What is the InChIKey of (3S,3aS,9bR)-8-[[3-(3,4-dimethoxyphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is ULJKZBMEQWSVGB-PCKXHRCSSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-14-10-22(16(3)24-19(14)7-8-20-15(2)26(30)34-25(20)24)33-13-18-12-27-28-29(18)17-6-9-21(31-4)23(11-17)32-5/h6,9-12,15,20,25H,7-8,13H2,1-5H3/t15-,20-,25+/m0/s1.
What are the key properties of (3S,3aS,9bR)-8-[[3-(3,4-dimethoxyphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
(3S,3aS,9bR)-8-[[3-(3,4-dimethoxyphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 463.53 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-8-[[3-(3,4-dimethoxyphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 71574426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).