(4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C16H20O4 — CID 167262418

IUPAC(4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESC=C[C@@H]1CC[C@@H]2OC(c3ccc(OC)cc3)OC[C@H]2O1
InChIInChI=1S/C16H20O4/c1-3-12-8-9-14-15(19-12)10-18-16(20-14)11-4-6-13(17-2)7-5-11/h3-7,12,14-16H,1,8-10H2,2H3/t12-,14+,15-,16?/m1/s1
InChIKeyLHYJNWFAUIINCH-PKPLTAIXSA-N
MW276.33 g/mol
LogP2.84
Rot. Bonds3

About (4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 167262418) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID167262418
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESC=C[C@@H]1CC[C@@H]2OC(c3ccc(OC)cc3)OC[C@H]2O1
InChIInChI=1S/C16H20O4/c1-3-12-8-9-14-15(19-12)10-18-16(20-14)11-4-6-13(17-2)7-5-11/h3-7,12,14-16H,1,8-10H2,2H3/t12-,14+,15-,16?/m1/s1
InChIKeyLHYJNWFAUIINCH-PKPLTAIXSA-N
XLogP2.84
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 167262418) is (4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is C=C[C@@H]1CC[C@@H]2OC(c3ccc(OC)cc3)OC[C@H]2O1.
What is the InChIKey of (4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is LHYJNWFAUIINCH-PKPLTAIXSA-N. The full InChI is InChI=1S/C16H20O4/c1-3-12-8-9-14-15(19-12)10-18-16(20-14)11-4-6-13(17-2)7-5-11/h3-7,12,14-16H,1,8-10H2,2H3/t12-,14+,15-,16?/m1/s1.
What are the key properties of (4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 276.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 167262418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).