(6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol

C14H20O3 — CID 59106624

IUPAC(6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol
SMILESC=C(OC)C1=C(C)C2(CC)C=C[C@@H](O)C[C@H]2O1
InChIInChI=1S/C14H20O3/c1-5-14-7-6-11(15)8-12(14)17-13(9(14)2)10(3)16-4/h6-7,11-12,15H,3,5,8H2,1-2,4H3/t11-,12-,14?/m1/s1
InChIKeyGJEKNYXJYZCXED-QAYQGLBKSA-N
MW236.31 g/mol
LogP2.54
Rot. Bonds3

About (6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol

(6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol (PubChem CID 59106624) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol.

Molecular Properties

Compound Name(6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol
PubChem CID59106624
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol
SMILESC=C(OC)C1=C(C)C2(CC)C=C[C@@H](O)C[C@H]2O1
InChIInChI=1S/C14H20O3/c1-5-14-7-6-11(15)8-12(14)17-13(9(14)2)10(3)16-4/h6-7,11-12,15H,3,5,8H2,1-2,4H3/t11-,12-,14?/m1/s1
InChIKeyGJEKNYXJYZCXED-QAYQGLBKSA-N
XLogP2.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol?
The IUPAC name of (6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol (CID 59106624) is (6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol.
What is the SMILES notation for (6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol?
The canonical SMILES for (6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol is C=C(OC)C1=C(C)C2(CC)C=C[C@@H](O)C[C@H]2O1.
What is the InChIKey of (6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol?
The InChIKey is GJEKNYXJYZCXED-QAYQGLBKSA-N. The full InChI is InChI=1S/C14H20O3/c1-5-14-7-6-11(15)8-12(14)17-13(9(14)2)10(3)16-4/h6-7,11-12,15H,3,5,8H2,1-2,4H3/t11-,12-,14?/m1/s1.
What are the key properties of (6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol?
(6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol has a molecular weight of 236.31 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol is sourced from PubChem (CID 59106624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).