(2S,5R)-5-but-3-enyl-2-(methoxymethyl)-3,5-dimethyl-2H-furan

C12H20O2 — CID 11469648

IUPAC(2S,5R)-5-but-3-enyl-2-(methoxymethyl)-3,5-dimethyl-2H-furan
SMILESC=CCC[C@]1(C)C=C(C)[C@@H](COC)O1
InChIInChI=1S/C12H20O2/c1-5-6-7-12(3)8-10(2)11(14-12)9-13-4/h5,8,11H,1,6-7,9H2,2-4H3/t11-,12-/m1/s1
InChIKeyRTNXSAKCNPJWMV-VXGBXAGGSA-N
MW196.29 g/mol
LogP2.70
Rot. Bonds5

About (2S,5R)-5-but-3-enyl-2-(methoxymethyl)-3,5-dimethyl-2H-furan

(2S,5R)-5-but-3-enyl-2-(methoxymethyl)-3,5-dimethyl-2H-furan (PubChem CID 11469648) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (2S,5R)-5-but-3-enyl-2-(methoxymethyl)-3,5-dimethyl-2H-furan.

Molecular Properties

Compound Name(2S,5R)-5-but-3-enyl-2-(methoxymethyl)-3,5-dimethyl-2H-furan
PubChem CID11469648
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(2S,5R)-5-but-3-enyl-2-(methoxymethyl)-3,5-dimethyl-2H-furan
SMILESC=CCC[C@]1(C)C=C(C)[C@@H](COC)O1
InChIInChI=1S/C12H20O2/c1-5-6-7-12(3)8-10(2)11(14-12)9-13-4/h5,8,11H,1,6-7,9H2,2-4H3/t11-,12-/m1/s1
InChIKeyRTNXSAKCNPJWMV-VXGBXAGGSA-N
XLogP2.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S,5R)-5-but-3-enyl-2-(methoxymethyl)-3,5-dimethyl-2H-furan?
The IUPAC name of (2S,5R)-5-but-3-enyl-2-(methoxymethyl)-3,5-dimethyl-2H-furan (CID 11469648) is (2S,5R)-5-but-3-enyl-2-(methoxymethyl)-3,5-dimethyl-2H-furan.
What is the SMILES notation for (2S,5R)-5-but-3-enyl-2-(methoxymethyl)-3,5-dimethyl-2H-furan?
The canonical SMILES for (2S,5R)-5-but-3-enyl-2-(methoxymethyl)-3,5-dimethyl-2H-furan is C=CCC[C@]1(C)C=C(C)[C@@H](COC)O1.
What is the InChIKey of (2S,5R)-5-but-3-enyl-2-(methoxymethyl)-3,5-dimethyl-2H-furan?
The InChIKey is RTNXSAKCNPJWMV-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-6-7-12(3)8-10(2)11(14-12)9-13-4/h5,8,11H,1,6-7,9H2,2-4H3/t11-,12-/m1/s1.
What are the key properties of (2S,5R)-5-but-3-enyl-2-(methoxymethyl)-3,5-dimethyl-2H-furan?
(2S,5R)-5-but-3-enyl-2-(methoxymethyl)-3,5-dimethyl-2H-furan has a molecular weight of 196.29 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-but-3-enyl-2-(methoxymethyl)-3,5-dimethyl-2H-furan is sourced from PubChem (CID 11469648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).