[2-acetyl-3-acetyloxy-4-[4-acetyloxy-5-(2-methylprop-2-enoyloxymethyl)-6-oxohept-1-en-3-yl]oxyhex-5-enyl] 2-methylprop-2-enoate

C28H38O11 — CID 88763239

IUPAC[2-acetyl-3-acetyloxy-4-[4-acetyloxy-5-(2-methylprop-2-enoyloxymethyl)-6-oxohept-1-en-3-yl]oxyhex-5-enyl] 2-methylprop-2-enoate
SMILESC=CC(OC(C=C)C(OC(C)=O)C(COC(=O)C(=C)C)C(C)=O)C(OC(C)=O)C(COC(=O)C(=C)C)C(C)=O
InChIInChI=1S/C28H38O11/c1-11-23(25(37-19(9)31)21(17(7)29)13-35-27(33)15(3)4)39-24(12-2)26(38-20(10)32)22(18(8)30)14-36-28(34)16(5)6/h11-12,21-26H,1-3,5,13-14H2,4,6-10H3
InChIKeyZNTDTZJDJNLGJF-UHFFFAOYSA-N
MW550.60 g/mol
LogP2.62
Rot. Bonds18

About [2-acetyl-3-acetyloxy-4-[4-acetyloxy-5-(2-methylprop-2-enoyloxymethyl)-6-oxohept-1-en-3-yl]oxyhex-5-enyl] 2-methylprop-2-enoate

[2-acetyl-3-acetyloxy-4-[4-acetyloxy-5-(2-methylprop-2-enoyloxymethyl)-6-oxohept-1-en-3-yl]oxyhex-5-enyl] 2-methylprop-2-enoate (PubChem CID 88763239) has the molecular formula C28H38O11 and a molecular weight of 550.60 g/mol. Its IUPAC name is [2-acetyl-3-acetyloxy-4-[4-acetyloxy-5-(2-methylprop-2-enoyloxymethyl)-6-oxohept-1-en-3-yl]oxyhex-5-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-acetyl-3-acetyloxy-4-[4-acetyloxy-5-(2-methylprop-2-enoyloxymethyl)-6-oxohept-1-en-3-yl]oxyhex-5-enyl] 2-methylprop-2-enoate
PubChem CID88763239
Molecular FormulaC28H38O11
Molecular Weight550.60 g/mol
Exact Mass550.24
IUPAC Name[2-acetyl-3-acetyloxy-4-[4-acetyloxy-5-(2-methylprop-2-enoyloxymethyl)-6-oxohept-1-en-3-yl]oxyhex-5-enyl] 2-methylprop-2-enoate
SMILESC=CC(OC(C=C)C(OC(C)=O)C(COC(=O)C(=C)C)C(C)=O)C(OC(C)=O)C(COC(=O)C(=C)C)C(C)=O
InChIInChI=1S/C28H38O11/c1-11-23(25(37-19(9)31)21(17(7)29)13-35-27(33)15(3)4)39-24(12-2)26(38-20(10)32)22(18(8)30)14-36-28(34)16(5)6/h11-12,21-26H,1-3,5,13-14H2,4,6-10H3
InChIKeyZNTDTZJDJNLGJF-UHFFFAOYSA-N
XLogP2.62
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.60
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-acetyl-3-acetyloxy-4-[4-acetyloxy-5-(2-methylprop-2-enoyloxymethyl)-6-oxohept-1-en-3-yl]oxyhex-5-enyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-acetyl-3-acetyloxy-4-[4-acetyloxy-5-(2-methylprop-2-enoyloxymethyl)-6-oxohept-1-en-3-yl]oxyhex-5-enyl] 2-methylprop-2-enoate?
The IUPAC name of [2-acetyl-3-acetyloxy-4-[4-acetyloxy-5-(2-methylprop-2-enoyloxymethyl)-6-oxohept-1-en-3-yl]oxyhex-5-enyl] 2-methylprop-2-enoate (CID 88763239) is [2-acetyl-3-acetyloxy-4-[4-acetyloxy-5-(2-methylprop-2-enoyloxymethyl)-6-oxohept-1-en-3-yl]oxyhex-5-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-acetyl-3-acetyloxy-4-[4-acetyloxy-5-(2-methylprop-2-enoyloxymethyl)-6-oxohept-1-en-3-yl]oxyhex-5-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-acetyl-3-acetyloxy-4-[4-acetyloxy-5-(2-methylprop-2-enoyloxymethyl)-6-oxohept-1-en-3-yl]oxyhex-5-enyl] 2-methylprop-2-enoate is C=CC(OC(C=C)C(OC(C)=O)C(COC(=O)C(=C)C)C(C)=O)C(OC(C)=O)C(COC(=O)C(=C)C)C(C)=O.
What is the InChIKey of [2-acetyl-3-acetyloxy-4-[4-acetyloxy-5-(2-methylprop-2-enoyloxymethyl)-6-oxohept-1-en-3-yl]oxyhex-5-enyl] 2-methylprop-2-enoate?
The InChIKey is ZNTDTZJDJNLGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O11/c1-11-23(25(37-19(9)31)21(17(7)29)13-35-27(33)15(3)4)39-24(12-2)26(38-20(10)32)22(18(8)30)14-36-28(34)16(5)6/h11-12,21-26H,1-3,5,13-14H2,4,6-10H3.
What are the key properties of [2-acetyl-3-acetyloxy-4-[4-acetyloxy-5-(2-methylprop-2-enoyloxymethyl)-6-oxohept-1-en-3-yl]oxyhex-5-enyl] 2-methylprop-2-enoate?
[2-acetyl-3-acetyloxy-4-[4-acetyloxy-5-(2-methylprop-2-enoyloxymethyl)-6-oxohept-1-en-3-yl]oxyhex-5-enyl] 2-methylprop-2-enoate has a molecular weight of 550.60 g/mol, XLogP of 2.62, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyl-3-acetyloxy-4-[4-acetyloxy-5-(2-methylprop-2-enoyloxymethyl)-6-oxohept-1-en-3-yl]oxyhex-5-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 88763239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).