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

C27H31N3O6 — CID 71574526

IUPAC(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCOc1cc(-n2nncc2COc2cc(C)c3c(c2C)[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC3)cc(OC)c1OC
InChIInChI=1S/C27H31N3O6/c1-14-9-21(16(3)24-19(14)7-8-20-15(2)27(31)36-25(20)24)35-13-18-12-28-29-30(18)17-10-22(32-4)26(34-6)23(11-17)33-5/h9-12,15,20,25H,7-8,13H2,1-6H3/t15-,20-,25+/m0/s1
InChIKeyKNFVLVKRWRQYMN-PCKXHRCSSA-N
MW493.56 g/mol
LogP4.29
Rot. Bonds7

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

(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 71574526) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID71574526
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Name(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCOc1cc(-n2nncc2COc2cc(C)c3c(c2C)[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC3)cc(OC)c1OC
InChIInChI=1S/C27H31N3O6/c1-14-9-21(16(3)24-19(14)7-8-20-15(2)27(31)36-25(20)24)35-13-18-12-28-29-30(18)17-10-22(32-4)26(34-6)23(11-17)33-5/h9-12,15,20,25H,7-8,13H2,1-6H3/t15-,20-,25+/m0/s1
InChIKeyKNFVLVKRWRQYMN-PCKXHRCSSA-N
XLogP4.29
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methoxy]-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)-3,6,9-trimethyl-8-[[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (CID 71574526) is (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is COc1cc(-n2nncc2COc2cc(C)c3c(c2C)[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC3)cc(OC)c1OC.
What is the InChIKey of (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is KNFVLVKRWRQYMN-PCKXHRCSSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-14-9-21(16(3)24-19(14)7-8-20-15(2)27(31)36-25(20)24)35-13-18-12-28-29-30(18)17-10-22(32-4)26(34-6)23(11-17)33-5/h9-12,15,20,25H,7-8,13H2,1-6H3/t15-,20-,25+/m0/s1.
What are the key properties of (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 493.56 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 71574526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).