4-[2-(1-hydroxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl)ethyl]-2H-furan-5-one

C20H30O5 — CID 45359887

IUPAC4-[2-(1-hydroxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl)ethyl]-2H-furan-5-one
SMILESCCC(=O)C1OC(O)(CCC2=CCOC2=O)C2(C)CCCC(C)(C)C12
InChIInChI=1S/C20H30O5/c1-5-14(21)15-16-18(2,3)9-6-10-19(16,4)20(23,25-15)11-7-13-8-12-24-17(13)22/h8,15-16,23H,5-7,9-12H2,1-4H3
InChIKeyLMVJVYFIOXLTDX-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.15
Rot. Bonds5

About 4-[2-(1-hydroxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl)ethyl]-2H-furan-5-one

4-[2-(1-hydroxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl)ethyl]-2H-furan-5-one (PubChem CID 45359887) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-[2-(1-hydroxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl)ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-(1-hydroxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl)ethyl]-2H-furan-5-one
PubChem CID45359887
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name4-[2-(1-hydroxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl)ethyl]-2H-furan-5-one
SMILESCCC(=O)C1OC(O)(CCC2=CCOC2=O)C2(C)CCCC(C)(C)C12
InChIInChI=1S/C20H30O5/c1-5-14(21)15-16-18(2,3)9-6-10-19(16,4)20(23,25-15)11-7-13-8-12-24-17(13)22/h8,15-16,23H,5-7,9-12H2,1-4H3
InChIKeyLMVJVYFIOXLTDX-UHFFFAOYSA-N
XLogP3.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-hydroxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl)ethyl]-2H-furan-5-one?
The IUPAC name of 4-[2-(1-hydroxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl)ethyl]-2H-furan-5-one (CID 45359887) is 4-[2-(1-hydroxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl)ethyl]-2H-furan-5-one.
What is the SMILES notation for 4-[2-(1-hydroxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl)ethyl]-2H-furan-5-one?
The canonical SMILES for 4-[2-(1-hydroxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl)ethyl]-2H-furan-5-one is CCC(=O)C1OC(O)(CCC2=CCOC2=O)C2(C)CCCC(C)(C)C12.
What is the InChIKey of 4-[2-(1-hydroxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl)ethyl]-2H-furan-5-one?
The InChIKey is LMVJVYFIOXLTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-5-14(21)15-16-18(2,3)9-6-10-19(16,4)20(23,25-15)11-7-13-8-12-24-17(13)22/h8,15-16,23H,5-7,9-12H2,1-4H3.
What are the key properties of 4-[2-(1-hydroxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl)ethyl]-2H-furan-5-one?
4-[2-(1-hydroxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl)ethyl]-2H-furan-5-one has a molecular weight of 350.46 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-hydroxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl)ethyl]-2H-furan-5-one is sourced from PubChem (CID 45359887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).