(3aR,5S,7aR)-5-ethoxy-7a-methyl-3,3a,4,5-tetrahydro-2H-1-benzofuran

C11H18O2 — CID 10954159

IUPAC(3aR,5S,7aR)-5-ethoxy-7a-methyl-3,3a,4,5-tetrahydro-2H-1-benzofuran
SMILESCCO[C@@H]1C=C[C@]2(C)OCC[C@@H]2C1
InChIInChI=1S/C11H18O2/c1-3-12-10-4-6-11(2)9(8-10)5-7-13-11/h4,6,9-10H,3,5,7-8H2,1-2H3/t9-,10-,11+/m1/s1
InChIKeyNVUOCBYKXWUKEN-MXWKQRLJSA-N
MW182.26 g/mol
LogP2.15
Rot. Bonds2

About (3aR,5S,7aR)-5-ethoxy-7a-methyl-3,3a,4,5-tetrahydro-2H-1-benzofuran

(3aR,5S,7aR)-5-ethoxy-7a-methyl-3,3a,4,5-tetrahydro-2H-1-benzofuran (PubChem CID 10954159) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3aR,5S,7aR)-5-ethoxy-7a-methyl-3,3a,4,5-tetrahydro-2H-1-benzofuran.

Molecular Properties

Compound Name(3aR,5S,7aR)-5-ethoxy-7a-methyl-3,3a,4,5-tetrahydro-2H-1-benzofuran
PubChem CID10954159
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3aR,5S,7aR)-5-ethoxy-7a-methyl-3,3a,4,5-tetrahydro-2H-1-benzofuran
SMILESCCO[C@@H]1C=C[C@]2(C)OCC[C@@H]2C1
InChIInChI=1S/C11H18O2/c1-3-12-10-4-6-11(2)9(8-10)5-7-13-11/h4,6,9-10H,3,5,7-8H2,1-2H3/t9-,10-,11+/m1/s1
InChIKeyNVUOCBYKXWUKEN-MXWKQRLJSA-N
XLogP2.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,7S)-3,7-diethoxycycloheptene
CID 13244919
(5S)-5-ethoxy-2-methylcyclohexa-1,3-diene
CID 89420040
(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-amine
CID 97184743
3-ethoxy-1,5,5-trimethylcyclohexene
CID 15373660
(1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 174997448
4-ethoxycyclohexa-1,5-dien-1-amine
CID 67628843
5-ethoxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
CID 174388217
1-hydroperoxy-1,7a-dimethylspiro[4,4a,5,7-tetrahydro-3H-cyclopenta[c]pyran-6,4'-cyclohexa-2,5-diene]-1'-one
CID 75301181
(17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 4003336
(3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
CID 54365077
CID 59376423
CID 59376423
4-ethoxy-3,4-dihydro-2H-pyrrole-2-carbonitrile
CID 543167

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-5-ethoxy-7a-methyl-3,3a,4,5-tetrahydro-2H-1-benzofuran?
The IUPAC name of (3aR,5S,7aR)-5-ethoxy-7a-methyl-3,3a,4,5-tetrahydro-2H-1-benzofuran (CID 10954159) is (3aR,5S,7aR)-5-ethoxy-7a-methyl-3,3a,4,5-tetrahydro-2H-1-benzofuran.
What is the SMILES notation for (3aR,5S,7aR)-5-ethoxy-7a-methyl-3,3a,4,5-tetrahydro-2H-1-benzofuran?
The canonical SMILES for (3aR,5S,7aR)-5-ethoxy-7a-methyl-3,3a,4,5-tetrahydro-2H-1-benzofuran is CCO[C@@H]1C=C[C@]2(C)OCC[C@@H]2C1.
What is the InChIKey of (3aR,5S,7aR)-5-ethoxy-7a-methyl-3,3a,4,5-tetrahydro-2H-1-benzofuran?
The InChIKey is NVUOCBYKXWUKEN-MXWKQRLJSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-12-10-4-6-11(2)9(8-10)5-7-13-11/h4,6,9-10H,3,5,7-8H2,1-2H3/t9-,10-,11+/m1/s1.
What are the key properties of (3aR,5S,7aR)-5-ethoxy-7a-methyl-3,3a,4,5-tetrahydro-2H-1-benzofuran?
(3aR,5S,7aR)-5-ethoxy-7a-methyl-3,3a,4,5-tetrahydro-2H-1-benzofuran has a molecular weight of 182.26 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-5-ethoxy-7a-methyl-3,3a,4,5-tetrahydro-2H-1-benzofuran is sourced from PubChem (CID 10954159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).