[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] hexanoate

C26H40O6 — CID 71590576

IUPAC[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)OC(C4=CCOC4=O)C[C@@H]23)[C@]1(C)CO
InChIInChI=1S/C26H40O6/c1-5-6-7-8-22(28)31-21-10-12-24(2)19(25(21,3)16-27)9-13-26(4)20(24)15-18(32-26)17-11-14-30-23(17)29/h11,18-21,27H,5-10,12-16H2,1-4H3/t18?,19-,20-,21+,24+,25-,26+/m0/s1
InChIKeyYZMGEFFHFZJEGF-LKBQLODYSA-N
MW448.60 g/mol
LogP4.33
Rot. Bonds7

About [(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] hexanoate

[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] hexanoate (PubChem CID 71590576) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is [(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] hexanoate.

Molecular Properties

Compound Name[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] hexanoate
PubChem CID71590576
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)OC(C4=CCOC4=O)C[C@@H]23)[C@]1(C)CO
InChIInChI=1S/C26H40O6/c1-5-6-7-8-22(28)31-21-10-12-24(2)19(25(21,3)16-27)9-13-26(4)20(24)15-18(32-26)17-11-14-30-23(17)29/h11,18-21,27H,5-10,12-16H2,1-4H3/t18?,19-,20-,21+,24+,25-,26+/m0/s1
InChIKeyYZMGEFFHFZJEGF-LKBQLODYSA-N
XLogP4.33
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] hexanoate 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 [(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] hexanoate?
The IUPAC name of [(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] hexanoate (CID 71590576) is [(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] hexanoate.
What is the SMILES notation for [(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] hexanoate?
The canonical SMILES for [(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] hexanoate is CCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)OC(C4=CCOC4=O)C[C@@H]23)[C@]1(C)CO.
What is the InChIKey of [(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] hexanoate?
The InChIKey is YZMGEFFHFZJEGF-LKBQLODYSA-N. The full InChI is InChI=1S/C26H40O6/c1-5-6-7-8-22(28)31-21-10-12-24(2)19(25(21,3)16-27)9-13-26(4)20(24)15-18(32-26)17-11-14-30-23(17)29/h11,18-21,27H,5-10,12-16H2,1-4H3/t18?,19-,20-,21+,24+,25-,26+/m0/s1.
What are the key properties of [(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] hexanoate?
[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] hexanoate has a molecular weight of 448.60 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] hexanoate is sourced from PubChem (CID 71590576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).