methyl (2E,4E)-6-[6-acetyloxy-8-(acetyloxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate

C23H32O8 — CID 5376389

IUPACmethyl (2E,4E)-6-[6-acetyloxy-8-(acetyloxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate
SMILESCOC(=O)/C=C/C(C)=C/C(C)C1OC2(C)OC(C(OC(C)=O)C=C2COC(C)=O)C1C
InChIInChI=1S/C23H32O8/c1-13(8-9-20(26)27-7)10-14(2)21-15(3)22-19(29-17(5)25)11-18(12-28-16(4)24)23(6,30-21)31-22/h8-11,14-15,19,21-22H,12H2,1-7H3/b9-8+,13-10+
InChIKeyXKMKRMNPBPKGFG-PEGOPYGQSA-N
MW436.50 g/mol
LogP2.87
Rot. Bonds7

About methyl (2E,4E)-6-[6-acetyloxy-8-(acetyloxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate

methyl (2E,4E)-6-[6-acetyloxy-8-(acetyloxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate (PubChem CID 5376389) has the molecular formula C23H32O8 and a molecular weight of 436.50 g/mol. Its IUPAC name is methyl (2E,4E)-6-[6-acetyloxy-8-(acetyloxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-6-[6-acetyloxy-8-(acetyloxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate
PubChem CID5376389
Molecular FormulaC23H32O8
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Namemethyl (2E,4E)-6-[6-acetyloxy-8-(acetyloxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate
SMILESCOC(=O)/C=C/C(C)=C/C(C)C1OC2(C)OC(C(OC(C)=O)C=C2COC(C)=O)C1C
InChIInChI=1S/C23H32O8/c1-13(8-9-20(26)27-7)10-14(2)21-15(3)22-19(29-17(5)25)11-18(12-28-16(4)24)23(6,30-21)31-22/h8-11,14-15,19,21-22H,12H2,1-7H3/b9-8+,13-10+
InChIKeyXKMKRMNPBPKGFG-PEGOPYGQSA-N
XLogP2.87
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Analyze methyl (2E,4E)-6-[6-acetyloxy-8-(acetyloxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-6-[6-acetyloxy-8-(acetyloxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-6-[6-acetyloxy-8-(acetyloxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate (CID 5376389) is methyl (2E,4E)-6-[6-acetyloxy-8-(acetyloxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-6-[6-acetyloxy-8-(acetyloxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-6-[6-acetyloxy-8-(acetyloxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate is COC(=O)/C=C/C(C)=C/C(C)C1OC2(C)OC(C(OC(C)=O)C=C2COC(C)=O)C1C.
What is the InChIKey of methyl (2E,4E)-6-[6-acetyloxy-8-(acetyloxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate?
The InChIKey is XKMKRMNPBPKGFG-PEGOPYGQSA-N. The full InChI is InChI=1S/C23H32O8/c1-13(8-9-20(26)27-7)10-14(2)21-15(3)22-19(29-17(5)25)11-18(12-28-16(4)24)23(6,30-21)31-22/h8-11,14-15,19,21-22H,12H2,1-7H3/b9-8+,13-10+.
What are the key properties of methyl (2E,4E)-6-[6-acetyloxy-8-(acetyloxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate?
methyl (2E,4E)-6-[6-acetyloxy-8-(acetyloxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate has a molecular weight of 436.50 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-6-[6-acetyloxy-8-(acetyloxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate is sourced from PubChem (CID 5376389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).