[(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate

C20H26O5 — CID 56931699

IUPAC[(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](O)C[C@@H](OC(=O)C=C(C)C)C(=C)[C@@H]3C[C@H]12
InChIInChI=1S/C20H26O5/c1-10(2)6-18(22)24-15-8-17(21)20(5)9-16-13(7-14(20)12(15)4)11(3)19(23)25-16/h6,13-17,21H,3-4,7-9H2,1-2,5H3/t13-,14+,15-,16-,17+,20-/m1/s1
InChIKeyRODGNDXUUXFUTK-FPEUBTHASA-N
MW346.42 g/mol
LogP2.70
Rot. Bonds2

About [(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate

[(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate (PubChem CID 56931699) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate
PubChem CID56931699
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](O)C[C@@H](OC(=O)C=C(C)C)C(=C)[C@@H]3C[C@H]12
InChIInChI=1S/C20H26O5/c1-10(2)6-18(22)24-15-8-17(21)20(5)9-16-13(7-14(20)12(15)4)11(3)19(23)25-16/h6,13-17,21H,3-4,7-9H2,1-2,5H3/t13-,14+,15-,16-,17+,20-/m1/s1
InChIKeyRODGNDXUUXFUTK-FPEUBTHASA-N
XLogP2.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate?
The IUPAC name of [(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate (CID 56931699) is [(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate is C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](O)C[C@@H](OC(=O)C=C(C)C)C(=C)[C@@H]3C[C@H]12.
What is the InChIKey of [(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate?
The InChIKey is RODGNDXUUXFUTK-FPEUBTHASA-N. The full InChI is InChI=1S/C20H26O5/c1-10(2)6-18(22)24-15-8-17(21)20(5)9-16-13(7-14(20)12(15)4)11(3)19(23)25-16/h6,13-17,21H,3-4,7-9H2,1-2,5H3/t13-,14+,15-,16-,17+,20-/m1/s1.
What are the key properties of [(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate?
[(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate has a molecular weight of 346.42 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 56931699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).