ethyl (3aS,4S,5R,7aR)-3,3,5-trimethyl-3a,4,5,7a-tetrahydro-2H-1-benzofuran-4-carboxylate

C14H22O3 — CID 135037546

IUPACethyl (3aS,4S,5R,7aR)-3,3,5-trimethyl-3a,4,5,7a-tetrahydro-2H-1-benzofuran-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2[C@@H](C=C[C@H]1C)OCC2(C)C
InChIInChI=1S/C14H22O3/c1-5-16-13(15)11-9(2)6-7-10-12(11)14(3,4)8-17-10/h6-7,9-12H,5,8H2,1-4H3/t9-,10-,11+,12+/m1/s1
InChIKeyHHVLCCUORXHFMC-WYUUTHIRSA-N
MW238.33 g/mol
LogP2.41
Rot. Bonds2

About ethyl (3aS,4S,5R,7aR)-3,3,5-trimethyl-3a,4,5,7a-tetrahydro-2H-1-benzofuran-4-carboxylate

ethyl (3aS,4S,5R,7aR)-3,3,5-trimethyl-3a,4,5,7a-tetrahydro-2H-1-benzofuran-4-carboxylate (PubChem CID 135037546) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl (3aS,4S,5R,7aR)-3,3,5-trimethyl-3a,4,5,7a-tetrahydro-2H-1-benzofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,5R,7aR)-3,3,5-trimethyl-3a,4,5,7a-tetrahydro-2H-1-benzofuran-4-carboxylate
PubChem CID135037546
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl (3aS,4S,5R,7aR)-3,3,5-trimethyl-3a,4,5,7a-tetrahydro-2H-1-benzofuran-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2[C@@H](C=C[C@H]1C)OCC2(C)C
InChIInChI=1S/C14H22O3/c1-5-16-13(15)11-9(2)6-7-10-12(11)14(3,4)8-17-10/h6-7,9-12H,5,8H2,1-4H3/t9-,10-,11+,12+/m1/s1
InChIKeyHHVLCCUORXHFMC-WYUUTHIRSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (3aS,4S,5R,7aR)-3,3,5-trimethyl-3a,4,5,7a-tetrahydro-2H-1-benzofuran-4-carboxylate with MolForge

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Related Compounds

[(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate
CID 5321813
(3aS,5R,7aR)-5-hydroxy-4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one
CID 101192912
4,4,7a-Trimethyl (3h)-benzofuranone
CID 70541268
[(3aS,5R,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-5-yl] acetate
CID 101651427
[(3aS,5S,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-5-yl] acetate
CID 101651428
(3aR,5aR,8aS,8bS)-1,3a,5a,8,8a,8b-hexahydrofuro[3,2-e][1]benzofuran-2,7-dione
CID 11321480
methyl (3aR,4R,5R,7aS)-4,5-dimethyl-3-oxo-1,3a,5,7a-tetrahydro-2-benzofuran-4-carboxylate
CID 12715004
(3aR,4S,7aS)-4-methyl-4-(4-methylpent-3-enyl)-3,3a,5,7a-tetrahydro-1-benzofuran-2-one
CID 25258322
4,4,6-Trimethyl-9-oxabicyclo[4.3.0]non-2-en-8-one
CID 71345191
(3s,3As,7r,7ar)-3-methoxymethyl-7-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-one
CID 129754157
[(1s,3Ar,4r,7as)-4-methyl-3-oxo-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-yl]methyl acetate
CID 129754184
methyl (3S,3aR,7R,7aS)-3,7-dimethyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134980620

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,5R,7aR)-3,3,5-trimethyl-3a,4,5,7a-tetrahydro-2H-1-benzofuran-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,5R,7aR)-3,3,5-trimethyl-3a,4,5,7a-tetrahydro-2H-1-benzofuran-4-carboxylate (CID 135037546) is ethyl (3aS,4S,5R,7aR)-3,3,5-trimethyl-3a,4,5,7a-tetrahydro-2H-1-benzofuran-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,5R,7aR)-3,3,5-trimethyl-3a,4,5,7a-tetrahydro-2H-1-benzofuran-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,5R,7aR)-3,3,5-trimethyl-3a,4,5,7a-tetrahydro-2H-1-benzofuran-4-carboxylate is CCOC(=O)[C@@H]1[C@@H]2[C@@H](C=C[C@H]1C)OCC2(C)C.
What is the InChIKey of ethyl (3aS,4S,5R,7aR)-3,3,5-trimethyl-3a,4,5,7a-tetrahydro-2H-1-benzofuran-4-carboxylate?
The InChIKey is HHVLCCUORXHFMC-WYUUTHIRSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-16-13(15)11-9(2)6-7-10-12(11)14(3,4)8-17-10/h6-7,9-12H,5,8H2,1-4H3/t9-,10-,11+,12+/m1/s1.
What are the key properties of ethyl (3aS,4S,5R,7aR)-3,3,5-trimethyl-3a,4,5,7a-tetrahydro-2H-1-benzofuran-4-carboxylate?
ethyl (3aS,4S,5R,7aR)-3,3,5-trimethyl-3a,4,5,7a-tetrahydro-2H-1-benzofuran-4-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,5R,7aR)-3,3,5-trimethyl-3a,4,5,7a-tetrahydro-2H-1-benzofuran-4-carboxylate is sourced from PubChem (CID 135037546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).