(2R,3R,4aR,8aR)-3-but-3-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran

C15H24O3 — CID 135017677

IUPAC(2R,3R,4aR,8aR)-3-but-3-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
SMILESC=CCCO[C@@H]1C[C@H]2OCCC[C@H]2O[C@@H]1CC=C
InChIInChI=1S/C15H24O3/c1-3-5-9-16-14-11-15-13(8-6-10-17-15)18-12(14)7-4-2/h3-4,12-15H,1-2,5-11H2/t12-,13-,14-,15-/m1/s1
InChIKeyZQLDCSAUNJYEDO-KBUPBQIOSA-N
MW252.35 g/mol
LogP2.86
Rot. Bonds6

About (2R,3R,4aR,8aR)-3-but-3-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran

(2R,3R,4aR,8aR)-3-but-3-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran (PubChem CID 135017677) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (2R,3R,4aR,8aR)-3-but-3-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran.

Molecular Properties

Compound Name(2R,3R,4aR,8aR)-3-but-3-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
PubChem CID135017677
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(2R,3R,4aR,8aR)-3-but-3-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
SMILESC=CCCO[C@@H]1C[C@H]2OCCC[C@H]2O[C@@H]1CC=C
InChIInChI=1S/C15H24O3/c1-3-5-9-16-14-11-15-13(8-6-10-17-15)18-12(14)7-4-2/h3-4,12-15H,1-2,5-11H2/t12-,13-,14-,15-/m1/s1
InChIKeyZQLDCSAUNJYEDO-KBUPBQIOSA-N
XLogP2.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aR,8aR)-3-but-3-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The IUPAC name of (2R,3R,4aR,8aR)-3-but-3-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran (CID 135017677) is (2R,3R,4aR,8aR)-3-but-3-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran.
What is the SMILES notation for (2R,3R,4aR,8aR)-3-but-3-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The canonical SMILES for (2R,3R,4aR,8aR)-3-but-3-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran is C=CCCO[C@@H]1C[C@H]2OCCC[C@H]2O[C@@H]1CC=C.
What is the InChIKey of (2R,3R,4aR,8aR)-3-but-3-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The InChIKey is ZQLDCSAUNJYEDO-KBUPBQIOSA-N. The full InChI is InChI=1S/C15H24O3/c1-3-5-9-16-14-11-15-13(8-6-10-17-15)18-12(14)7-4-2/h3-4,12-15H,1-2,5-11H2/t12-,13-,14-,15-/m1/s1.
What are the key properties of (2R,3R,4aR,8aR)-3-but-3-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
(2R,3R,4aR,8aR)-3-but-3-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran has a molecular weight of 252.35 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aR,8aR)-3-but-3-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran is sourced from PubChem (CID 135017677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).