(2R,3aS,7aS)-3-methylidene-2-prop-2-ynyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran

C11H14O2 — CID 638736

IUPAC(2R,3aS,7aS)-3-methylidene-2-prop-2-ynyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran
SMILESC#CC[C@H]1O[C@@H]2OCCC[C@H]2C1=C
InChIInChI=1S/C11H14O2/c1-3-5-10-8(2)9-6-4-7-12-11(9)13-10/h1,9-11H,2,4-7H2/t9-,10+,11-/m0/s1
InChIKeyIWAPGRFMZABJSI-AXFHLTTASA-N
MW178.23 g/mol
LogP1.72
Rot. Bonds1

About (2R,3aS,7aS)-3-methylidene-2-prop-2-ynyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran

(2R,3aS,7aS)-3-methylidene-2-prop-2-ynyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran (PubChem CID 638736) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (2R,3aS,7aS)-3-methylidene-2-prop-2-ynyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran.

Molecular Properties

Compound Name(2R,3aS,7aS)-3-methylidene-2-prop-2-ynyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran
PubChem CID638736
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(2R,3aS,7aS)-3-methylidene-2-prop-2-ynyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran
SMILESC#CC[C@H]1O[C@@H]2OCCC[C@H]2C1=C
InChIInChI=1S/C11H14O2/c1-3-5-10-8(2)9-6-4-7-12-11(9)13-10/h1,9-11H,2,4-7H2/t9-,10+,11-/m0/s1
InChIKeyIWAPGRFMZABJSI-AXFHLTTASA-N
XLogP1.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aS)-3-methylidene-2-prop-2-ynyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran?
The IUPAC name of (2R,3aS,7aS)-3-methylidene-2-prop-2-ynyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran (CID 638736) is (2R,3aS,7aS)-3-methylidene-2-prop-2-ynyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran.
What is the SMILES notation for (2R,3aS,7aS)-3-methylidene-2-prop-2-ynyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran?
The canonical SMILES for (2R,3aS,7aS)-3-methylidene-2-prop-2-ynyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran is C#CC[C@H]1O[C@@H]2OCCC[C@H]2C1=C.
What is the InChIKey of (2R,3aS,7aS)-3-methylidene-2-prop-2-ynyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran?
The InChIKey is IWAPGRFMZABJSI-AXFHLTTASA-N. The full InChI is InChI=1S/C11H14O2/c1-3-5-10-8(2)9-6-4-7-12-11(9)13-10/h1,9-11H,2,4-7H2/t9-,10+,11-/m0/s1.
What are the key properties of (2R,3aS,7aS)-3-methylidene-2-prop-2-ynyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran?
(2R,3aS,7aS)-3-methylidene-2-prop-2-ynyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran has a molecular weight of 178.23 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aS)-3-methylidene-2-prop-2-ynyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran is sourced from PubChem (CID 638736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).