1-[(4R,5S,6R)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butan-2-yl acetate

C21H30O5 — CID 10970485

IUPAC1-[(4R,5S,6R)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butan-2-yl acetate
SMILESC/C=C/[C@H]1OC(c2ccc(OC)cc2)O[C@H](CC(CC)OC(C)=O)[C@@H]1C
InChIInChI=1S/C21H30O5/c1-6-8-19-14(3)20(13-17(7-2)24-15(4)22)26-21(25-19)16-9-11-18(23-5)12-10-16/h6,8-12,14,17,19-21H,7,13H2,1-5H3/b8-6+/t14-,17?,19-,20-,21?/m1/s1
InChIKeyXOHFTKKZYBDUME-LUBNNIQWSA-N
MW362.47 g/mol
LogP4.42
Rot. Bonds7

About 1-[(4R,5S,6R)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butan-2-yl acetate

1-[(4R,5S,6R)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butan-2-yl acetate (PubChem CID 10970485) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[(4R,5S,6R)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butan-2-yl acetate.

Molecular Properties

Compound Name1-[(4R,5S,6R)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butan-2-yl acetate
PubChem CID10970485
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name1-[(4R,5S,6R)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butan-2-yl acetate
SMILESC/C=C/[C@H]1OC(c2ccc(OC)cc2)O[C@H](CC(CC)OC(C)=O)[C@@H]1C
InChIInChI=1S/C21H30O5/c1-6-8-19-14(3)20(13-17(7-2)24-15(4)22)26-21(25-19)16-9-11-18(23-5)12-10-16/h6,8-12,14,17,19-21H,7,13H2,1-5H3/b8-6+/t14-,17?,19-,20-,21?/m1/s1
InChIKeyXOHFTKKZYBDUME-LUBNNIQWSA-N
XLogP4.42
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[(4R,5S,6R)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butan-2-yl acetate?
The IUPAC name of 1-[(4R,5S,6R)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butan-2-yl acetate (CID 10970485) is 1-[(4R,5S,6R)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butan-2-yl acetate.
What is the SMILES notation for 1-[(4R,5S,6R)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butan-2-yl acetate?
The canonical SMILES for 1-[(4R,5S,6R)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butan-2-yl acetate is C/C=C/[C@H]1OC(c2ccc(OC)cc2)O[C@H](CC(CC)OC(C)=O)[C@@H]1C.
What is the InChIKey of 1-[(4R,5S,6R)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butan-2-yl acetate?
The InChIKey is XOHFTKKZYBDUME-LUBNNIQWSA-N. The full InChI is InChI=1S/C21H30O5/c1-6-8-19-14(3)20(13-17(7-2)24-15(4)22)26-21(25-19)16-9-11-18(23-5)12-10-16/h6,8-12,14,17,19-21H,7,13H2,1-5H3/b8-6+/t14-,17?,19-,20-,21?/m1/s1.
What are the key properties of 1-[(4R,5S,6R)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butan-2-yl acetate?
1-[(4R,5S,6R)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butan-2-yl acetate has a molecular weight of 362.47 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S,6R)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butan-2-yl acetate is sourced from PubChem (CID 10970485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).