1-[(3aR,8aR,8bR)-2,2,6-trimethyl-3a,8,8a,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]ethanone

C14H18O4 — CID 15315369

IUPAC1-[(3aR,8aR,8bR)-2,2,6-trimethyl-3a,8,8a,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]ethanone
SMILESCC(=O)C1=C(C)C=C2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2C1
InChIInChI=1S/C14H18O4/c1-7-5-11-10(6-9(7)8(2)15)12-13(16-11)18-14(3,4)17-12/h5,10,12-13H,6H2,1-4H3/t10-,12+,13+/m0/s1
InChIKeyOOMFMNCBNWWFCP-CYZMBNFOSA-N
MW250.29 g/mol
LogP2.30
Rot. Bonds1

About 1-[(3aR,8aR,8bR)-2,2,6-trimethyl-3a,8,8a,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]ethanone

1-[(3aR,8aR,8bR)-2,2,6-trimethyl-3a,8,8a,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]ethanone (PubChem CID 15315369) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 1-[(3aR,8aR,8bR)-2,2,6-trimethyl-3a,8,8a,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,8aR,8bR)-2,2,6-trimethyl-3a,8,8a,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]ethanone
PubChem CID15315369
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name1-[(3aR,8aR,8bR)-2,2,6-trimethyl-3a,8,8a,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]ethanone
SMILESCC(=O)C1=C(C)C=C2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2C1
InChIInChI=1S/C14H18O4/c1-7-5-11-10(6-9(7)8(2)15)12-13(16-11)18-14(3,4)17-12/h5,10,12-13H,6H2,1-4H3/t10-,12+,13+/m0/s1
InChIKeyOOMFMNCBNWWFCP-CYZMBNFOSA-N
XLogP2.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,8aR,8bR)-2,2,6-trimethyl-3a,8,8a,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,8aR,8bR)-2,2,6-trimethyl-3a,8,8a,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]ethanone?
The IUPAC name of 1-[(3aR,8aR,8bR)-2,2,6-trimethyl-3a,8,8a,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]ethanone (CID 15315369) is 1-[(3aR,8aR,8bR)-2,2,6-trimethyl-3a,8,8a,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]ethanone.
What is the SMILES notation for 1-[(3aR,8aR,8bR)-2,2,6-trimethyl-3a,8,8a,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]ethanone?
The canonical SMILES for 1-[(3aR,8aR,8bR)-2,2,6-trimethyl-3a,8,8a,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]ethanone is CC(=O)C1=C(C)C=C2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2C1.
What is the InChIKey of 1-[(3aR,8aR,8bR)-2,2,6-trimethyl-3a,8,8a,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]ethanone?
The InChIKey is OOMFMNCBNWWFCP-CYZMBNFOSA-N. The full InChI is InChI=1S/C14H18O4/c1-7-5-11-10(6-9(7)8(2)15)12-13(16-11)18-14(3,4)17-12/h5,10,12-13H,6H2,1-4H3/t10-,12+,13+/m0/s1.
What are the key properties of 1-[(3aR,8aR,8bR)-2,2,6-trimethyl-3a,8,8a,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]ethanone?
1-[(3aR,8aR,8bR)-2,2,6-trimethyl-3a,8,8a,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]ethanone has a molecular weight of 250.29 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,8aR,8bR)-2,2,6-trimethyl-3a,8,8a,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]ethanone is sourced from PubChem (CID 15315369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).