[(1R,5R,6R)-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 58275930

IUPAC[(1R,5R,6R)-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/C[C@@H]2C(C)C(=O)C(OC)=C(OC)[C@@H]2OC(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+/t18?,19?,22?,23-,25-/m1/s1
InChIKeyBLHPYHINNAGOBK-KKTTXNOLSA-N
MW460.61 g/mol
LogP5.65
Rot. Bonds10

About [(1R,5R,6R)-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

[(1R,5R,6R)-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 58275930) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is [(1R,5R,6R)-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[(1R,5R,6R)-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 CID58275930
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name[(1R,5R,6R)-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/C[C@@H]2C(C)C(=O)C(OC)=C(OC)[C@@H]2OC(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+/t18?,19?,22?,23-,25-/m1/s1
InChIKeyBLHPYHINNAGOBK-KKTTXNOLSA-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 [(1R,5R,6R)-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

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 [(1R,5R,6R)-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 [(1R,5R,6R)-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 58275930) is [(1R,5R,6R)-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 [(1R,5R,6R)-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 [(1R,5R,6R)-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/C[C@@H]2C(C)C(=O)C(OC)=C(OC)[C@@H]2OC(C)=O)CC1C.
What is the InChIKey of [(1R,5R,6R)-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-KKTTXNOLSA-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+/t18?,19?,22?,23-,25-/m1/s1.
What are the key properties of [(1R,5R,6R)-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?
[(1R,5R,6R)-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 [(1R,5R,6R)-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 58275930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).