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

C14H22O3 — CID 135017511

IUPAC(4aR,8aR)-3-prop-2-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
SMILESC=CCOC1C[C@H]2OCCC[C@H]2OC1CC=C
InChIInChI=1S/C14H22O3/c1-3-6-11-13(15-8-4-2)10-14-12(17-11)7-5-9-16-14/h3-4,11-14H,1-2,5-10H2/t11?,12-,13?,14-/m1/s1
InChIKeyPZFVGRAGRQUVRJ-FKZOYECMSA-N
MW238.33 g/mol
LogP2.47
Rot. Bonds5

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

(4aR,8aR)-3-prop-2-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran (PubChem CID 135017511) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (4aR,8aR)-3-prop-2-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran.

Molecular Properties

Compound Name(4aR,8aR)-3-prop-2-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
PubChem CID135017511
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(4aR,8aR)-3-prop-2-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
SMILESC=CCOC1C[C@H]2OCCC[C@H]2OC1CC=C
InChIInChI=1S/C14H22O3/c1-3-6-11-13(15-8-4-2)10-14-12(17-11)7-5-9-16-14/h3-4,11-14H,1-2,5-10H2/t11?,12-,13?,14-/m1/s1
InChIKeyPZFVGRAGRQUVRJ-FKZOYECMSA-N
XLogP2.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4aR,8aR)-3-prop-2-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The IUPAC name of (4aR,8aR)-3-prop-2-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran (CID 135017511) is (4aR,8aR)-3-prop-2-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran.
What is the SMILES notation for (4aR,8aR)-3-prop-2-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The canonical SMILES for (4aR,8aR)-3-prop-2-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran is C=CCOC1C[C@H]2OCCC[C@H]2OC1CC=C.
What is the InChIKey of (4aR,8aR)-3-prop-2-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The InChIKey is PZFVGRAGRQUVRJ-FKZOYECMSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-6-11-13(15-8-4-2)10-14-12(17-11)7-5-9-16-14/h3-4,11-14H,1-2,5-10H2/t11?,12-,13?,14-/m1/s1.
What are the key properties of (4aR,8aR)-3-prop-2-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
(4aR,8aR)-3-prop-2-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran has a molecular weight of 238.33 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-3-prop-2-enoxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran is sourced from PubChem (CID 135017511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).