[5-[6-[(6-ethyl-2-methyl-1,3-dioxan-4-yl)methyl]-2-propyl-1,3-dioxan-4-yl]-4-hydroxy-1-[6-methyl-2-(4-methylphenyl)-1,3-dioxan-4-yl]pentan-2-yl] acetate

C34H54O9 — CID 20584100

IUPAC[5-[6-[(6-ethyl-2-methyl-1,3-dioxan-4-yl)methyl]-2-propyl-1,3-dioxan-4-yl]-4-hydroxy-1-[6-methyl-2-(4-methylphenyl)-1,3-dioxan-4-yl]pentan-2-yl] acetate
SMILESCCCC1OC(CC(O)CC(CC2CC(C)OC(c3ccc(C)cc3)O2)OC(C)=O)CC(CC2CC(CC)OC(C)O2)O1
InChIInChI=1S/C34H54O9/c1-7-9-33-41-30(19-32(42-33)20-31-17-27(8-2)39-24(6)40-31)16-26(36)15-29(38-23(5)35)18-28-14-22(4)37-34(43-28)25-12-10-21(3)11-13-25/h10-13,22,24,26-34,36H,7-9,14-20H2,1-6H3
InChIKeyRQOISSLEFQKZGL-UHFFFAOYSA-N
MW606.80 g/mol
LogP6.27
Rot. Bonds13

About [5-[6-[(6-ethyl-2-methyl-1,3-dioxan-4-yl)methyl]-2-propyl-1,3-dioxan-4-yl]-4-hydroxy-1-[6-methyl-2-(4-methylphenyl)-1,3-dioxan-4-yl]pentan-2-yl] acetate

[5-[6-[(6-ethyl-2-methyl-1,3-dioxan-4-yl)methyl]-2-propyl-1,3-dioxan-4-yl]-4-hydroxy-1-[6-methyl-2-(4-methylphenyl)-1,3-dioxan-4-yl]pentan-2-yl] acetate (PubChem CID 20584100) has the molecular formula C34H54O9 and a molecular weight of 606.80 g/mol. Its IUPAC name is [5-[6-[(6-ethyl-2-methyl-1,3-dioxan-4-yl)methyl]-2-propyl-1,3-dioxan-4-yl]-4-hydroxy-1-[6-methyl-2-(4-methylphenyl)-1,3-dioxan-4-yl]pentan-2-yl] acetate.

Molecular Properties

Compound Name[5-[6-[(6-ethyl-2-methyl-1,3-dioxan-4-yl)methyl]-2-propyl-1,3-dioxan-4-yl]-4-hydroxy-1-[6-methyl-2-(4-methylphenyl)-1,3-dioxan-4-yl]pentan-2-yl] acetate
PubChem CID20584100
Molecular FormulaC34H54O9
Molecular Weight606.80 g/mol
Exact Mass606.38
IUPAC Name[5-[6-[(6-ethyl-2-methyl-1,3-dioxan-4-yl)methyl]-2-propyl-1,3-dioxan-4-yl]-4-hydroxy-1-[6-methyl-2-(4-methylphenyl)-1,3-dioxan-4-yl]pentan-2-yl] acetate
SMILESCCCC1OC(CC(O)CC(CC2CC(C)OC(c3ccc(C)cc3)O2)OC(C)=O)CC(CC2CC(CC)OC(C)O2)O1
InChIInChI=1S/C34H54O9/c1-7-9-33-41-30(19-32(42-33)20-31-17-27(8-2)39-24(6)40-31)16-26(36)15-29(38-23(5)35)18-28-14-22(4)37-34(43-28)25-12-10-21(3)11-13-25/h10-13,22,24,26-34,36H,7-9,14-20H2,1-6H3
InChIKeyRQOISSLEFQKZGL-UHFFFAOYSA-N
XLogP6.27
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.80
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [5-[6-[(6-ethyl-2-methyl-1,3-dioxan-4-yl)methyl]-2-propyl-1,3-dioxan-4-yl]-4-hydroxy-1-[6-methyl-2-(4-methylphenyl)-1,3-dioxan-4-yl]pentan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[6-[(6-ethyl-2-methyl-1,3-dioxan-4-yl)methyl]-2-propyl-1,3-dioxan-4-yl]-4-hydroxy-1-[6-methyl-2-(4-methylphenyl)-1,3-dioxan-4-yl]pentan-2-yl] acetate?
The IUPAC name of [5-[6-[(6-ethyl-2-methyl-1,3-dioxan-4-yl)methyl]-2-propyl-1,3-dioxan-4-yl]-4-hydroxy-1-[6-methyl-2-(4-methylphenyl)-1,3-dioxan-4-yl]pentan-2-yl] acetate (CID 20584100) is [5-[6-[(6-ethyl-2-methyl-1,3-dioxan-4-yl)methyl]-2-propyl-1,3-dioxan-4-yl]-4-hydroxy-1-[6-methyl-2-(4-methylphenyl)-1,3-dioxan-4-yl]pentan-2-yl] acetate.
What is the SMILES notation for [5-[6-[(6-ethyl-2-methyl-1,3-dioxan-4-yl)methyl]-2-propyl-1,3-dioxan-4-yl]-4-hydroxy-1-[6-methyl-2-(4-methylphenyl)-1,3-dioxan-4-yl]pentan-2-yl] acetate?
The canonical SMILES for [5-[6-[(6-ethyl-2-methyl-1,3-dioxan-4-yl)methyl]-2-propyl-1,3-dioxan-4-yl]-4-hydroxy-1-[6-methyl-2-(4-methylphenyl)-1,3-dioxan-4-yl]pentan-2-yl] acetate is CCCC1OC(CC(O)CC(CC2CC(C)OC(c3ccc(C)cc3)O2)OC(C)=O)CC(CC2CC(CC)OC(C)O2)O1.
What is the InChIKey of [5-[6-[(6-ethyl-2-methyl-1,3-dioxan-4-yl)methyl]-2-propyl-1,3-dioxan-4-yl]-4-hydroxy-1-[6-methyl-2-(4-methylphenyl)-1,3-dioxan-4-yl]pentan-2-yl] acetate?
The InChIKey is RQOISSLEFQKZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O9/c1-7-9-33-41-30(19-32(42-33)20-31-17-27(8-2)39-24(6)40-31)16-26(36)15-29(38-23(5)35)18-28-14-22(4)37-34(43-28)25-12-10-21(3)11-13-25/h10-13,22,24,26-34,36H,7-9,14-20H2,1-6H3.
What are the key properties of [5-[6-[(6-ethyl-2-methyl-1,3-dioxan-4-yl)methyl]-2-propyl-1,3-dioxan-4-yl]-4-hydroxy-1-[6-methyl-2-(4-methylphenyl)-1,3-dioxan-4-yl]pentan-2-yl] acetate?
[5-[6-[(6-ethyl-2-methyl-1,3-dioxan-4-yl)methyl]-2-propyl-1,3-dioxan-4-yl]-4-hydroxy-1-[6-methyl-2-(4-methylphenyl)-1,3-dioxan-4-yl]pentan-2-yl] acetate has a molecular weight of 606.80 g/mol, XLogP of 6.27, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-[(6-ethyl-2-methyl-1,3-dioxan-4-yl)methyl]-2-propyl-1,3-dioxan-4-yl]-4-hydroxy-1-[6-methyl-2-(4-methylphenyl)-1,3-dioxan-4-yl]pentan-2-yl] acetate is sourced from PubChem (CID 20584100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).