(3R,3aS,7aR)-3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one

C12H20O3 — CID 45094293

IUPAC(3R,3aS,7aR)-3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one
SMILESCCO[C@@H]1OC[C@@H]2[C@@H]1CC(=O)CC2(C)C
InChIInChI=1S/C12H20O3/c1-4-14-11-9-5-8(13)6-12(2,3)10(9)7-15-11/h9-11H,4-7H2,1-3H3/t9-,10+,11+/m0/s1
InChIKeyWXXRZUXRKRIXTA-HBNTYKKESA-N
MW212.29 g/mol
LogP2.00
Rot. Bonds2

About (3R,3aS,7aR)-3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one

(3R,3aS,7aR)-3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one (PubChem CID 45094293) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3R,3aS,7aR)-3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one.

Molecular Properties

Compound Name(3R,3aS,7aR)-3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one
PubChem CID45094293
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3R,3aS,7aR)-3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one
SMILESCCO[C@@H]1OC[C@@H]2[C@@H]1CC(=O)CC2(C)C
InChIInChI=1S/C12H20O3/c1-4-14-11-9-5-8(13)6-12(2,3)10(9)7-15-11/h9-11H,4-7H2,1-3H3/t9-,10+,11+/m0/s1
InChIKeyWXXRZUXRKRIXTA-HBNTYKKESA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,7aR)-3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one with MolForge

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Launch Full Analysis

Related Compounds

(1S,3aS,7aR)-5-oxooctahydroisobenzofuran-1-yl acetate
CID 137321634
1-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]propan-2-one
CID 44603762
trans-(2S,3S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3,5,5-trimethylcyclohexan-1-one
CID 16084274
(3S,3aS)-3-ethoxy-3,7,7-trimethyl-3a,4,6,7a-tetrahydro-1H-2-benzofuran-5-one
CID 5317526
3-(Dimethoxymethyl)-2,2,4-trimethylcyclohexan-1-one
CID 23318474
3-Ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one
CID 75089384
[(1S,3R,3aS,7aR)-3-acetyloxy-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate
CID 155466066
4-(Dimethoxymethyl)-3,3-dimethylcyclohexan-1-one
CID 164108695
(3R,3aS,4R,7aR)-3-methoxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
CID 11149854
(3S,3aS,4R,7aR)-3-methoxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
CID 11184737
(3R,3aS,4R,7aR)-3-hydroxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
CID 11391161
(1R,3S,3aS,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one
CID 11481904

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one?
The IUPAC name of (3R,3aS,7aR)-3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one (CID 45094293) is (3R,3aS,7aR)-3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one.
What is the SMILES notation for (3R,3aS,7aR)-3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one?
The canonical SMILES for (3R,3aS,7aR)-3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one is CCO[C@@H]1OC[C@@H]2[C@@H]1CC(=O)CC2(C)C.
What is the InChIKey of (3R,3aS,7aR)-3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one?
The InChIKey is WXXRZUXRKRIXTA-HBNTYKKESA-N. The full InChI is InChI=1S/C12H20O3/c1-4-14-11-9-5-8(13)6-12(2,3)10(9)7-15-11/h9-11H,4-7H2,1-3H3/t9-,10+,11+/m0/s1.
What are the key properties of (3R,3aS,7aR)-3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one?
(3R,3aS,7aR)-3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one has a molecular weight of 212.29 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one is sourced from PubChem (CID 45094293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).