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

C27H40O6 — CID 134594201

IUPAC[6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate
SMILESC=C1OC(C/C(C)=C/CC/C(C)=C/CC2C(C)C(=O)C(OC)=C(OC)C2OC(C)=O)CC1C
InChIInChI=1S/C27H40O6/c1-16(10-9-11-17(2)14-22-15-18(3)20(5)32-22)12-13-23-19(4)24(29)26(30-7)27(31-8)25(23)33-21(6)28/h11-12,18-19,22-23,25H,5,9-10,13-15H2,1-4,6-8H3/b16-12+,17-11+
InChIKeyBLHPYHINNAGOBK-YJOMNHNESA-N
MW460.61 g/mol
LogP5.65
Rot. Bonds10

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

[6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate (PubChem CID 134594201) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is [6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate
PubChem CID134594201
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name[6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate
SMILESC=C1OC(C/C(C)=C/CC/C(C)=C/CC2C(C)C(=O)C(OC)=C(OC)C2OC(C)=O)CC1C
InChIInChI=1S/C27H40O6/c1-16(10-9-11-17(2)14-22-15-18(3)20(5)32-22)12-13-23-19(4)24(29)26(30-7)27(31-8)25(23)33-21(6)28/h11-12,18-19,22-23,25H,5,9-10,13-15H2,1-4,6-8H3/b16-12+,17-11+
InChIKeyBLHPYHINNAGOBK-YJOMNHNESA-N
XLogP5.65
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate?
The IUPAC name of [6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate (CID 134594201) is [6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-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-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate?
The canonical SMILES for [6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate is C=C1OC(C/C(C)=C/CC/C(C)=C/CC2C(C)C(=O)C(OC)=C(OC)C2OC(C)=O)CC1C.
What is the InChIKey of [6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate?
The InChIKey is BLHPYHINNAGOBK-YJOMNHNESA-N. The full InChI is InChI=1S/C27H40O6/c1-16(10-9-11-17(2)14-22-15-18(3)20(5)32-22)12-13-23-19(4)24(29)26(30-7)27(31-8)25(23)33-21(6)28/h11-12,18-19,22-23,25H,5,9-10,13-15H2,1-4,6-8H3/b16-12+,17-11+.
What are the key properties of [6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate?
[6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate has a molecular weight of 460.61 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 134594201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).