3-[[1-(1-ethoxy-2-hydroxy-1-methoxyethyl)-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]methyl]-3a,7a-dimethyl-1,3,4,5,6,7-hexahydro-2-benzofuran-5-ol

C27H48O5 — CID 142124235

IUPAC3-[[1-(1-ethoxy-2-hydroxy-1-methoxyethyl)-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]methyl]-3a,7a-dimethyl-1,3,4,5,6,7-hexahydro-2-benzofuran-5-ol
SMILESCCOC(CO)(OC)C1CCC2C(CC3OCC4(C)CCC(O)CC34C)C(C)CCC21C
InChIInChI=1S/C27H48O5/c1-7-32-27(16-28,30-6)22-9-8-21-20(18(2)10-13-25(21,22)4)14-23-26(5)15-19(29)11-12-24(26,3)17-31-23/h18-23,28-29H,7-17H2,1-6H3
InChIKeyVJOWVUVSAWCDCU-UHFFFAOYSA-N
MW452.68 g/mol
LogP4.78
Rot. Bonds7

About 3-[[1-(1-ethoxy-2-hydroxy-1-methoxyethyl)-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]methyl]-3a,7a-dimethyl-1,3,4,5,6,7-hexahydro-2-benzofuran-5-ol

3-[[1-(1-ethoxy-2-hydroxy-1-methoxyethyl)-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]methyl]-3a,7a-dimethyl-1,3,4,5,6,7-hexahydro-2-benzofuran-5-ol (PubChem CID 142124235) has the molecular formula C27H48O5 and a molecular weight of 452.68 g/mol. Its IUPAC name is 3-[[1-(1-ethoxy-2-hydroxy-1-methoxyethyl)-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]methyl]-3a,7a-dimethyl-1,3,4,5,6,7-hexahydro-2-benzofuran-5-ol.

Molecular Properties

Compound Name3-[[1-(1-ethoxy-2-hydroxy-1-methoxyethyl)-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]methyl]-3a,7a-dimethyl-1,3,4,5,6,7-hexahydro-2-benzofuran-5-ol
PubChem CID142124235
Molecular FormulaC27H48O5
Molecular Weight452.68 g/mol
Exact Mass452.35
IUPAC Name3-[[1-(1-ethoxy-2-hydroxy-1-methoxyethyl)-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]methyl]-3a,7a-dimethyl-1,3,4,5,6,7-hexahydro-2-benzofuran-5-ol
SMILESCCOC(CO)(OC)C1CCC2C(CC3OCC4(C)CCC(O)CC34C)C(C)CCC21C
InChIInChI=1S/C27H48O5/c1-7-32-27(16-28,30-6)22-9-8-21-20(18(2)10-13-25(21,22)4)14-23-26(5)15-19(29)11-12-24(26,3)17-31-23/h18-23,28-29H,7-17H2,1-6H3
InChIKeyVJOWVUVSAWCDCU-UHFFFAOYSA-N
XLogP4.78
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.68
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[[1-(1-ethoxy-2-hydroxy-1-methoxyethyl)-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]methyl]-3a,7a-dimethyl-1,3,4,5,6,7-hexahydro-2-benzofuran-5-ol 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 3-[[1-(1-ethoxy-2-hydroxy-1-methoxyethyl)-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]methyl]-3a,7a-dimethyl-1,3,4,5,6,7-hexahydro-2-benzofuran-5-ol?
The IUPAC name of 3-[[1-(1-ethoxy-2-hydroxy-1-methoxyethyl)-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]methyl]-3a,7a-dimethyl-1,3,4,5,6,7-hexahydro-2-benzofuran-5-ol (CID 142124235) is 3-[[1-(1-ethoxy-2-hydroxy-1-methoxyethyl)-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]methyl]-3a,7a-dimethyl-1,3,4,5,6,7-hexahydro-2-benzofuran-5-ol.
What is the SMILES notation for 3-[[1-(1-ethoxy-2-hydroxy-1-methoxyethyl)-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]methyl]-3a,7a-dimethyl-1,3,4,5,6,7-hexahydro-2-benzofuran-5-ol?
The canonical SMILES for 3-[[1-(1-ethoxy-2-hydroxy-1-methoxyethyl)-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]methyl]-3a,7a-dimethyl-1,3,4,5,6,7-hexahydro-2-benzofuran-5-ol is CCOC(CO)(OC)C1CCC2C(CC3OCC4(C)CCC(O)CC34C)C(C)CCC21C.
What is the InChIKey of 3-[[1-(1-ethoxy-2-hydroxy-1-methoxyethyl)-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]methyl]-3a,7a-dimethyl-1,3,4,5,6,7-hexahydro-2-benzofuran-5-ol?
The InChIKey is VJOWVUVSAWCDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O5/c1-7-32-27(16-28,30-6)22-9-8-21-20(18(2)10-13-25(21,22)4)14-23-26(5)15-19(29)11-12-24(26,3)17-31-23/h18-23,28-29H,7-17H2,1-6H3.
What are the key properties of 3-[[1-(1-ethoxy-2-hydroxy-1-methoxyethyl)-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]methyl]-3a,7a-dimethyl-1,3,4,5,6,7-hexahydro-2-benzofuran-5-ol?
3-[[1-(1-ethoxy-2-hydroxy-1-methoxyethyl)-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]methyl]-3a,7a-dimethyl-1,3,4,5,6,7-hexahydro-2-benzofuran-5-ol has a molecular weight of 452.68 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-ethoxy-2-hydroxy-1-methoxyethyl)-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]methyl]-3a,7a-dimethyl-1,3,4,5,6,7-hexahydro-2-benzofuran-5-ol is sourced from PubChem (CID 142124235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).