6-(1,2-dihydroxyethyl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one

C12H20O4 — CID 146182262

IUPAC6-(1,2-dihydroxyethyl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
SMILESCC1C(=O)OC2CC(C)(C(O)CO)CCC21
InChIInChI=1S/C12H20O4/c1-7-8-3-4-12(2,10(14)6-13)5-9(8)16-11(7)15/h7-10,13-14H,3-6H2,1-2H3
InChIKeyCETHGVFPZZUOIU-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.71
Rot. Bonds2

About 6-(1,2-dihydroxyethyl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one

6-(1,2-dihydroxyethyl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one (PubChem CID 146182262) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 6-(1,2-dihydroxyethyl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name6-(1,2-dihydroxyethyl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
PubChem CID146182262
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name6-(1,2-dihydroxyethyl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
SMILESCC1C(=O)OC2CC(C)(C(O)CO)CCC21
InChIInChI=1S/C12H20O4/c1-7-8-3-4-12(2,10(14)6-13)5-9(8)16-11(7)15/h7-10,13-14H,3-6H2,1-2H3
InChIKeyCETHGVFPZZUOIU-UHFFFAOYSA-N
XLogP0.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1,2-dihydroxyethyl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
The IUPAC name of 6-(1,2-dihydroxyethyl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one (CID 146182262) is 6-(1,2-dihydroxyethyl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for 6-(1,2-dihydroxyethyl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
The canonical SMILES for 6-(1,2-dihydroxyethyl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one is CC1C(=O)OC2CC(C)(C(O)CO)CCC21.
What is the InChIKey of 6-(1,2-dihydroxyethyl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
The InChIKey is CETHGVFPZZUOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-7-8-3-4-12(2,10(14)6-13)5-9(8)16-11(7)15/h7-10,13-14H,3-6H2,1-2H3.
What are the key properties of 6-(1,2-dihydroxyethyl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
6-(1,2-dihydroxyethyl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one has a molecular weight of 228.29 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2-dihydroxyethyl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 146182262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).