3-(2-ethylbutyl)-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

C20H32O3 — CID 123354672

IUPAC3-(2-ethylbutyl)-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESCCC(CC)CC1C(=O)OC2C1CCC(C)=C1CCC(C)(O)C12
InChIInChI=1S/C20H32O3/c1-5-13(6-2)11-16-15-8-7-12(3)14-9-10-20(4,22)17(14)18(15)23-19(16)21/h13,15-18,22H,5-11H2,1-4H3
InChIKeyDOOIKDQMXJQUIX-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.24
Rot. Bonds4

About 3-(2-ethylbutyl)-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

3-(2-ethylbutyl)-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 123354672) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 3-(2-ethylbutyl)-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name3-(2-ethylbutyl)-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID123354672
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name3-(2-ethylbutyl)-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESCCC(CC)CC1C(=O)OC2C1CCC(C)=C1CCC(C)(O)C12
InChIInChI=1S/C20H32O3/c1-5-13(6-2)11-16-15-8-7-12(3)14-9-10-20(4,22)17(14)18(15)23-19(16)21/h13,15-18,22H,5-11H2,1-4H3
InChIKeyDOOIKDQMXJQUIX-UHFFFAOYSA-N
XLogP4.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbutyl)-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of 3-(2-ethylbutyl)-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 123354672) is 3-(2-ethylbutyl)-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for 3-(2-ethylbutyl)-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for 3-(2-ethylbutyl)-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is CCC(CC)CC1C(=O)OC2C1CCC(C)=C1CCC(C)(O)C12.
What is the InChIKey of 3-(2-ethylbutyl)-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is DOOIKDQMXJQUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-5-13(6-2)11-16-15-8-7-12(3)14-9-10-20(4,22)17(14)18(15)23-19(16)21/h13,15-18,22H,5-11H2,1-4H3.
What are the key properties of 3-(2-ethylbutyl)-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
3-(2-ethylbutyl)-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 320.47 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbutyl)-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 123354672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).