[6-[3,7-dimethyl-8-(4-methyl-5-oxooxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate

C26H38O7 — CID 75984296

IUPAC[6-[3,7-dimethyl-8-(4-methyl-5-oxooxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate
SMILESCOC1=C(OC)C(OC(C)=O)C(CC=C(C)CCC=C(C)CC2CC(C)C(=O)O2)C(C)C1=O
InChIInChI=1S/C26H38O7/c1-15(9-8-10-16(2)13-20-14-17(3)26(29)33-20)11-12-21-18(4)22(28)24(30-6)25(31-7)23(21)32-19(5)27/h10-11,17-18,20-21,23H,8-9,12-14H2,1-7H3
InChIKeyXXAVUEUAHANHQA-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.66
Rot. Bonds10

About [6-[3,7-dimethyl-8-(4-methyl-5-oxooxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate

[6-[3,7-dimethyl-8-(4-methyl-5-oxooxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate (PubChem CID 75984296) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is [6-[3,7-dimethyl-8-(4-methyl-5-oxooxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[6-[3,7-dimethyl-8-(4-methyl-5-oxooxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate
PubChem CID75984296
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name[6-[3,7-dimethyl-8-(4-methyl-5-oxooxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate
SMILESCOC1=C(OC)C(OC(C)=O)C(CC=C(C)CCC=C(C)CC2CC(C)C(=O)O2)C(C)C1=O
InChIInChI=1S/C26H38O7/c1-15(9-8-10-16(2)13-20-14-17(3)26(29)33-20)11-12-21-18(4)22(28)24(30-6)25(31-7)23(21)32-19(5)27/h10-11,17-18,20-21,23H,8-9,12-14H2,1-7H3
InChIKeyXXAVUEUAHANHQA-UHFFFAOYSA-N
XLogP4.66
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [6-[3,7-dimethyl-8-(4-methyl-5-oxooxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate?
The IUPAC name of [6-[3,7-dimethyl-8-(4-methyl-5-oxooxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate (CID 75984296) is [6-[3,7-dimethyl-8-(4-methyl-5-oxooxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [6-[3,7-dimethyl-8-(4-methyl-5-oxooxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate?
The canonical SMILES for [6-[3,7-dimethyl-8-(4-methyl-5-oxooxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate is COC1=C(OC)C(OC(C)=O)C(CC=C(C)CCC=C(C)CC2CC(C)C(=O)O2)C(C)C1=O.
What is the InChIKey of [6-[3,7-dimethyl-8-(4-methyl-5-oxooxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate?
The InChIKey is XXAVUEUAHANHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O7/c1-15(9-8-10-16(2)13-20-14-17(3)26(29)33-20)11-12-21-18(4)22(28)24(30-6)25(31-7)23(21)32-19(5)27/h10-11,17-18,20-21,23H,8-9,12-14H2,1-7H3.
What are the key properties of [6-[3,7-dimethyl-8-(4-methyl-5-oxooxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate?
[6-[3,7-dimethyl-8-(4-methyl-5-oxooxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate has a molecular weight of 462.58 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3,7-dimethyl-8-(4-methyl-5-oxooxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 75984296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).