[(1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate

C22H32O4 — CID 71579299

IUPAC[(1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(C)=C(CCC2=CC(=O)OC2)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C22H32O4/c1-14-11-18(26-15(2)23)20-21(3,4)9-6-10-22(20,5)17(14)8-7-16-12-19(24)25-13-16/h12,18,20H,6-11,13H2,1-5H3/t18-,20+,22-/m1/s1
InChIKeyOPWCWNCERZLVTP-KAGYGMCKSA-N
MW360.49 g/mol
LogP4.73
Rot. Bonds4

About [(1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate

[(1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate (PubChem CID 71579299) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
PubChem CID71579299
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(C)=C(CCC2=CC(=O)OC2)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C22H32O4/c1-14-11-18(26-15(2)23)20-21(3,4)9-6-10-22(20,5)17(14)8-7-16-12-19(24)25-13-16/h12,18,20H,6-11,13H2,1-5H3/t18-,20+,22-/m1/s1
InChIKeyOPWCWNCERZLVTP-KAGYGMCKSA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate (CID 71579299) is [(1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate is CC(=O)O[C@@H]1CC(C)=C(CCC2=CC(=O)OC2)[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of [(1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate?
The InChIKey is OPWCWNCERZLVTP-KAGYGMCKSA-N. The full InChI is InChI=1S/C22H32O4/c1-14-11-18(26-15(2)23)20-21(3,4)9-6-10-22(20,5)17(14)8-7-16-12-19(24)25-13-16/h12,18,20H,6-11,13H2,1-5H3/t18-,20+,22-/m1/s1.
What are the key properties of [(1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate?
[(1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 71579299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).