(2S,3aR)-2-ethenyl-3a-methoxy-3,4,5,6-tetrahydro-2H-1-benzofuran

C11H16O2 — CID 11819646

IUPAC(2S,3aR)-2-ethenyl-3a-methoxy-3,4,5,6-tetrahydro-2H-1-benzofuran
SMILESC=C[C@@H]1C[C@]2(OC)CCCC=C2O1
InChIInChI=1S/C11H16O2/c1-3-9-8-11(12-2)7-5-4-6-10(11)13-9/h3,6,9H,1,4-5,7-8H2,2H3/t9-,11-/m1/s1
InChIKeySCNNHGYLFQHSJI-MWLCHTKSSA-N
MW180.25 g/mol
LogP2.41
Rot. Bonds2

About (2S,3aR)-2-ethenyl-3a-methoxy-3,4,5,6-tetrahydro-2H-1-benzofuran

(2S,3aR)-2-ethenyl-3a-methoxy-3,4,5,6-tetrahydro-2H-1-benzofuran (PubChem CID 11819646) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (2S,3aR)-2-ethenyl-3a-methoxy-3,4,5,6-tetrahydro-2H-1-benzofuran.

Molecular Properties

Compound Name(2S,3aR)-2-ethenyl-3a-methoxy-3,4,5,6-tetrahydro-2H-1-benzofuran
PubChem CID11819646
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(2S,3aR)-2-ethenyl-3a-methoxy-3,4,5,6-tetrahydro-2H-1-benzofuran
SMILESC=C[C@@H]1C[C@]2(OC)CCCC=C2O1
InChIInChI=1S/C11H16O2/c1-3-9-8-11(12-2)7-5-4-6-10(11)13-9/h3,6,9H,1,4-5,7-8H2,2H3/t9-,11-/m1/s1
InChIKeySCNNHGYLFQHSJI-MWLCHTKSSA-N
XLogP2.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.41
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

3-[1-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-3H-1,2-dioxine
CID 163042006
(5S,8R)-8-methoxy-1-oxaspiro[4.5]dec-6-ene
CID 11126670
4-Methoxy-1-oxaspiro[4.5]dec-3-ene
CID 13300108
6-Methoxy-1-oxaspiro[4.5]dec-6-ene
CID 15946867
2-Cyclohexyl-3-methoxy-2,5-dihydrofuran
CID 102055860
1-Propyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 141291467
(1R,3S)-3-methyl-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-ene
CID 143786712
1-Butyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 150073624
2-cyclohexyl-3,3a-dihydro-2H-furo[3,2-b]pyran
CID 175844194
(2S,3aS)-2-ethenyl-3a-methyl-3,4,5,6-tetrahydro-2H-1-benzofuran
CID 10080720
5-(1-Prop-2-enoxycyclohexyl)-2,3-dihydrofuran
CID 10536354
6-(1-prop-2-enoxycyclohexyl)-3,4-dihydro-2H-pyran
CID 10537016

Frequently Asked Questions

What is the IUPAC name of (2S,3aR)-2-ethenyl-3a-methoxy-3,4,5,6-tetrahydro-2H-1-benzofuran?
The IUPAC name of (2S,3aR)-2-ethenyl-3a-methoxy-3,4,5,6-tetrahydro-2H-1-benzofuran (CID 11819646) is (2S,3aR)-2-ethenyl-3a-methoxy-3,4,5,6-tetrahydro-2H-1-benzofuran.
What is the SMILES notation for (2S,3aR)-2-ethenyl-3a-methoxy-3,4,5,6-tetrahydro-2H-1-benzofuran?
The canonical SMILES for (2S,3aR)-2-ethenyl-3a-methoxy-3,4,5,6-tetrahydro-2H-1-benzofuran is C=C[C@@H]1C[C@]2(OC)CCCC=C2O1.
What is the InChIKey of (2S,3aR)-2-ethenyl-3a-methoxy-3,4,5,6-tetrahydro-2H-1-benzofuran?
The InChIKey is SCNNHGYLFQHSJI-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-9-8-11(12-2)7-5-4-6-10(11)13-9/h3,6,9H,1,4-5,7-8H2,2H3/t9-,11-/m1/s1.
What are the key properties of (2S,3aR)-2-ethenyl-3a-methoxy-3,4,5,6-tetrahydro-2H-1-benzofuran?
(2S,3aR)-2-ethenyl-3a-methoxy-3,4,5,6-tetrahydro-2H-1-benzofuran has a molecular weight of 180.25 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR)-2-ethenyl-3a-methoxy-3,4,5,6-tetrahydro-2H-1-benzofuran is sourced from PubChem (CID 11819646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).