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

C13H22O3 — CID 143025691

IUPAC5-ethyl-6-(hydroxymethyl)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCCC1C(CO)CC2C(=O)OC(C)C2C1C
InChIInChI=1S/C13H22O3/c1-4-10-7(2)12-8(3)16-13(15)11(12)5-9(10)6-14/h7-12,14H,4-6H2,1-3H3
InChIKeyDYYQJOHKQKWPBL-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.84
Rot. Bonds2

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

5-ethyl-6-(hydroxymethyl)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 143025691) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 5-ethyl-6-(hydroxymethyl)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-ethyl-6-(hydroxymethyl)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID143025691
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name5-ethyl-6-(hydroxymethyl)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCCC1C(CO)CC2C(=O)OC(C)C2C1C
InChIInChI=1S/C13H22O3/c1-4-10-7(2)12-8(3)16-13(15)11(12)5-9(10)6-14/h7-12,14H,4-6H2,1-3H3
InChIKeyDYYQJOHKQKWPBL-UHFFFAOYSA-N
XLogP1.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-ethyl-6-(hydroxymethyl)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one with MolForge

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Related Compounds

(3R,3aS,4S,4aR,8aS,9aR)-4-(hydroxymethyl)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 58985810
6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
CID 123748267
3-ethyl-4-(hydroxymethyl)-2-methylcyclopentan-1-one
CID 130036833
(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde
CID 134836296
4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 20782550
6,6-difluoro-3,4,5-trimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
CID 123646835
(3R,3aS,4R,5S,7aR)-3,5-dimethyl-1,6-dioxo-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carbaldehyde
CID 121450828
(4S,5R)-4-(hydroxymethyl)-5-methyloxolan-2-one
CID 102211064
4-ethyl-6-(2-hydroxyethyl)-3-methyloxan-2-one
CID 134175530
(1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 14979490
3-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 70687424
5,6-diethyl-4-hydroxy-3-methyloxan-2-one;5-ethyl-4-hydroxy-3,6-dimethyloxan-2-one
CID 158583013

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-(hydroxymethyl)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of 5-ethyl-6-(hydroxymethyl)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 143025691) is 5-ethyl-6-(hydroxymethyl)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-ethyl-6-(hydroxymethyl)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 5-ethyl-6-(hydroxymethyl)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is CCC1C(CO)CC2C(=O)OC(C)C2C1C.
What is the InChIKey of 5-ethyl-6-(hydroxymethyl)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is DYYQJOHKQKWPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-10-7(2)12-8(3)16-13(15)11(12)5-9(10)6-14/h7-12,14H,4-6H2,1-3H3.
What are the key properties of 5-ethyl-6-(hydroxymethyl)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
5-ethyl-6-(hydroxymethyl)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 226.32 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-(hydroxymethyl)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 143025691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).