(6S,7aR)-6-prop-1-en-2-yl-2,4,5,6,7,7a-hexahydro-1-benzofuran

C11H16O — CID 135042208

IUPAC(6S,7aR)-6-prop-1-en-2-yl-2,4,5,6,7,7a-hexahydro-1-benzofuran
SMILESC=C(C)[C@H]1CCC2=CCO[C@@H]2C1
InChIInChI=1S/C11H16O/c1-8(2)10-4-3-9-5-6-12-11(9)7-10/h5,10-11H,1,3-4,6-7H2,2H3/t10-,11+/m0/s1
InChIKeyKAWFUYZLAIXUQO-WDEREUQCSA-N
MW164.25 g/mol
LogP2.69
Rot. Bonds1

About (6S,7aR)-6-prop-1-en-2-yl-2,4,5,6,7,7a-hexahydro-1-benzofuran

(6S,7aR)-6-prop-1-en-2-yl-2,4,5,6,7,7a-hexahydro-1-benzofuran (PubChem CID 135042208) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (6S,7aR)-6-prop-1-en-2-yl-2,4,5,6,7,7a-hexahydro-1-benzofuran.

Molecular Properties

Compound Name(6S,7aR)-6-prop-1-en-2-yl-2,4,5,6,7,7a-hexahydro-1-benzofuran
PubChem CID135042208
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(6S,7aR)-6-prop-1-en-2-yl-2,4,5,6,7,7a-hexahydro-1-benzofuran
SMILESC=C(C)[C@H]1CCC2=CCO[C@@H]2C1
InChIInChI=1S/C11H16O/c1-8(2)10-4-3-9-5-6-12-11(9)7-10/h5,10-11H,1,3-4,6-7H2,2H3/t10-,11+/m0/s1
InChIKeyKAWFUYZLAIXUQO-WDEREUQCSA-N
XLogP2.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,7aR)-6-prop-1-en-2-yl-2,4,5,6,7,7a-hexahydro-1-benzofuran?
The IUPAC name of (6S,7aR)-6-prop-1-en-2-yl-2,4,5,6,7,7a-hexahydro-1-benzofuran (CID 135042208) is (6S,7aR)-6-prop-1-en-2-yl-2,4,5,6,7,7a-hexahydro-1-benzofuran.
What is the SMILES notation for (6S,7aR)-6-prop-1-en-2-yl-2,4,5,6,7,7a-hexahydro-1-benzofuran?
The canonical SMILES for (6S,7aR)-6-prop-1-en-2-yl-2,4,5,6,7,7a-hexahydro-1-benzofuran is C=C(C)[C@H]1CCC2=CCO[C@@H]2C1.
What is the InChIKey of (6S,7aR)-6-prop-1-en-2-yl-2,4,5,6,7,7a-hexahydro-1-benzofuran?
The InChIKey is KAWFUYZLAIXUQO-WDEREUQCSA-N. The full InChI is InChI=1S/C11H16O/c1-8(2)10-4-3-9-5-6-12-11(9)7-10/h5,10-11H,1,3-4,6-7H2,2H3/t10-,11+/m0/s1.
What are the key properties of (6S,7aR)-6-prop-1-en-2-yl-2,4,5,6,7,7a-hexahydro-1-benzofuran?
(6S,7aR)-6-prop-1-en-2-yl-2,4,5,6,7,7a-hexahydro-1-benzofuran has a molecular weight of 164.25 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-6-prop-1-en-2-yl-2,4,5,6,7,7a-hexahydro-1-benzofuran is sourced from PubChem (CID 135042208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).