[5-[[2-[(2E,4E)-5-[4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopentan-2-yl] acetate

C25H41NO7 — CID 143916341

IUPAC[5-[[2-[(2E,4E)-5-[4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopentan-2-yl] acetate
SMILESCC(=O)OC(C)CCC(=O)NC1COC(C/C=C(C)/C=C/C2CC(CO)CC(C)(C)O2)OC1
InChIInChI=1S/C25H41NO7/c1-17(6-9-22-12-20(14-27)13-25(4,5)33-22)7-11-24-30-15-21(16-31-24)26-23(29)10-8-18(2)32-19(3)28/h6-7,9,18,20-22,24,27H,8,10-16H2,1-5H3,(H,26,29)/b9-6+,17-7+
InChIKeyQTCBWKLEVMVAKE-LLYUPGBKSA-N
MW467.60 g/mol
LogP3.03
Rot. Bonds10

About [5-[[2-[(2E,4E)-5-[4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopentan-2-yl] acetate

[5-[[2-[(2E,4E)-5-[4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopentan-2-yl] acetate (PubChem CID 143916341) has the molecular formula C25H41NO7 and a molecular weight of 467.60 g/mol. Its IUPAC name is [5-[[2-[(2E,4E)-5-[4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopentan-2-yl] acetate.

Molecular Properties

Compound Name[5-[[2-[(2E,4E)-5-[4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopentan-2-yl] acetate
PubChem CID143916341
Molecular FormulaC25H41NO7
Molecular Weight467.60 g/mol
Exact Mass467.29
IUPAC Name[5-[[2-[(2E,4E)-5-[4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopentan-2-yl] acetate
SMILESCC(=O)OC(C)CCC(=O)NC1COC(C/C=C(C)/C=C/C2CC(CO)CC(C)(C)O2)OC1
InChIInChI=1S/C25H41NO7/c1-17(6-9-22-12-20(14-27)13-25(4,5)33-22)7-11-24-30-15-21(16-31-24)26-23(29)10-8-18(2)32-19(3)28/h6-7,9,18,20-22,24,27H,8,10-16H2,1-5H3,(H,26,29)/b9-6+,17-7+
InChIKeyQTCBWKLEVMVAKE-LLYUPGBKSA-N
XLogP3.03
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [5-[[2-[(2E,4E)-5-[4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopentan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[2-[(2E,4E)-5-[4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopentan-2-yl] acetate?
The IUPAC name of [5-[[2-[(2E,4E)-5-[4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopentan-2-yl] acetate (CID 143916341) is [5-[[2-[(2E,4E)-5-[4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopentan-2-yl] acetate.
What is the SMILES notation for [5-[[2-[(2E,4E)-5-[4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopentan-2-yl] acetate?
The canonical SMILES for [5-[[2-[(2E,4E)-5-[4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopentan-2-yl] acetate is CC(=O)OC(C)CCC(=O)NC1COC(C/C=C(C)/C=C/C2CC(CO)CC(C)(C)O2)OC1.
What is the InChIKey of [5-[[2-[(2E,4E)-5-[4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopentan-2-yl] acetate?
The InChIKey is QTCBWKLEVMVAKE-LLYUPGBKSA-N. The full InChI is InChI=1S/C25H41NO7/c1-17(6-9-22-12-20(14-27)13-25(4,5)33-22)7-11-24-30-15-21(16-31-24)26-23(29)10-8-18(2)32-19(3)28/h6-7,9,18,20-22,24,27H,8,10-16H2,1-5H3,(H,26,29)/b9-6+,17-7+.
What are the key properties of [5-[[2-[(2E,4E)-5-[4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopentan-2-yl] acetate?
[5-[[2-[(2E,4E)-5-[4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopentan-2-yl] acetate has a molecular weight of 467.60 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-[(2E,4E)-5-[4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopentan-2-yl] acetate is sourced from PubChem (CID 143916341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).