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

C14H20BrO3- — CID 158272269

IUPAC(6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol bromide
SMILESC=C(OC)C1=C(C)C2(CC)C=C[C@@H](O)C[C@H]2O1.[Br-]
InChIInChI=1S/C14H20O3.BrH/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;1H/p-1/t11-,12-,14?;/m1./s1
InChIKeyNIKAQWSNFLMTJM-NKXVLAAZSA-M
MW316.22 g/mol
LogP-0.46
Rot. Bonds3

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

(6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol bromide (PubChem CID 158272269) has the molecular formula C14H20BrO3- and a molecular weight of 316.22 g/mol. Its IUPAC name is (6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol bromide.

Molecular Properties

Compound Name(6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol bromide
PubChem CID158272269
Molecular FormulaC14H20BrO3-
Molecular Weight316.22 g/mol
Exact Mass315.06
IUPAC Name(6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol bromide
SMILESC=C(OC)C1=C(C)C2(CC)C=C[C@@H](O)C[C@H]2O1.[Br-]
InChIInChI=1S/C14H20O3.BrH/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;1H/p-1/t11-,12-,14?;/m1./s1
InChIKeyNIKAQWSNFLMTJM-NKXVLAAZSA-M
XLogP-0.46
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 5-0.46
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 bromide?
The IUPAC name of (6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol bromide (CID 158272269) is (6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol bromide.
What is the SMILES notation for (6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol bromide?
The canonical SMILES for (6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol bromide is C=C(OC)C1=C(C)C2(CC)C=C[C@@H](O)C[C@H]2O1.[Br-].
What is the InChIKey of (6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol bromide?
The InChIKey is NIKAQWSNFLMTJM-NKXVLAAZSA-M. The full InChI is InChI=1S/C14H20O3.BrH/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;1H/p-1/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 bromide?
(6S,7aR)-3a-ethyl-2-(1-methoxyethenyl)-3-methyl-7,7a-dihydro-6H-1-benzofuran-6-ol bromide has a molecular weight of 316.22 g/mol, XLogP of -0.46, 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 bromide is sourced from PubChem (CID 158272269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).