(4aR,6R,8aS)-6-octoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine

C21H30O4 — CID 102020103

IUPAC(4aR,6R,8aS)-6-octoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
SMILESCCCCCCCCO[C@H]1C=C[C@@H]2OC(c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C21H30O4/c1-2-3-4-5-6-10-15-22-20-14-13-18-19(24-20)16-23-21(25-18)17-11-8-7-9-12-17/h7-9,11-14,18-21H,2-6,10,15-16H2,1H3/t18-,19+,20+,21?/m0/s1
InChIKeyXOVALKWLOKMKMC-HVZPKCFKSA-N
MW346.47 g/mol
LogP4.76
Rot. Bonds9

About (4aR,6R,8aS)-6-octoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine

(4aR,6R,8aS)-6-octoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine (PubChem CID 102020103) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (4aR,6R,8aS)-6-octoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aR,6R,8aS)-6-octoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
PubChem CID102020103
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(4aR,6R,8aS)-6-octoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
SMILESCCCCCCCCO[C@H]1C=C[C@@H]2OC(c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C21H30O4/c1-2-3-4-5-6-10-15-22-20-14-13-18-19(24-20)16-23-21(25-18)17-11-8-7-9-12-17/h7-9,11-14,18-21H,2-6,10,15-16H2,1H3/t18-,19+,20+,21?/m0/s1
InChIKeyXOVALKWLOKMKMC-HVZPKCFKSA-N
XLogP4.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4aR,6R,8aS)-6-octoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (4aR,6R,8aS)-6-octoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine (CID 102020103) is (4aR,6R,8aS)-6-octoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aR,6R,8aS)-6-octoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (4aR,6R,8aS)-6-octoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine is CCCCCCCCO[C@H]1C=C[C@@H]2OC(c3ccccc3)OC[C@H]2O1.
What is the InChIKey of (4aR,6R,8aS)-6-octoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is XOVALKWLOKMKMC-HVZPKCFKSA-N. The full InChI is InChI=1S/C21H30O4/c1-2-3-4-5-6-10-15-22-20-14-13-18-19(24-20)16-23-21(25-18)17-11-8-7-9-12-17/h7-9,11-14,18-21H,2-6,10,15-16H2,1H3/t18-,19+,20+,21?/m0/s1.
What are the key properties of (4aR,6R,8aS)-6-octoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine?
(4aR,6R,8aS)-6-octoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 346.47 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-6-octoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 102020103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).