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

C27H40O5 — CID 118528819

IUPAC[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate
SMILESC=C1OC(C/C(C)=C/CC/C(C)=C/C[C@@H]2[C@@H](C)C(=O)C(C)=C(OC)[C@@H]2OC(C)=O)CC1C
InChIInChI=1S/C27H40O5/c1-16(10-9-11-17(2)14-23-15-18(3)21(6)31-23)12-13-24-19(4)25(29)20(5)26(30-8)27(24)32-22(7)28/h11-12,18-19,23-24,27H,6,9-10,13-15H2,1-5,7-8H3/b16-12+,17-11+/t18?,19-,23?,24-,27-/m1/s1
InChIKeyCRWIOZXHZNGNHT-BMVQLZGASA-N
MW444.61 g/mol
LogP6.07
Rot. Bonds9

About [(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2-methoxy-3,5-dimethyl-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-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate (PubChem CID 118528819) has the molecular formula C27H40O5 and a molecular weight of 444.61 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-methoxy-3,5-dimethyl-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-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate
PubChem CID118528819
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate
SMILESC=C1OC(C/C(C)=C/CC/C(C)=C/C[C@@H]2[C@@H](C)C(=O)C(C)=C(OC)[C@@H]2OC(C)=O)CC1C
InChIInChI=1S/C27H40O5/c1-16(10-9-11-17(2)14-23-15-18(3)21(6)31-23)12-13-24-19(4)25(29)20(5)26(30-8)27(24)32-22(7)28/h11-12,18-19,23-24,27H,6,9-10,13-15H2,1-5,7-8H3/b16-12+,17-11+/t18?,19-,23?,24-,27-/m1/s1
InChIKeyCRWIOZXHZNGNHT-BMVQLZGASA-N
XLogP6.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate with MolForge

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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-methoxy-3,5-dimethyl-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-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate (CID 118528819) is [(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2-methoxy-3,5-dimethyl-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-methoxy-3,5-dimethyl-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-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate is C=C1OC(C/C(C)=C/CC/C(C)=C/C[C@@H]2[C@@H](C)C(=O)C(C)=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-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate?
The InChIKey is CRWIOZXHZNGNHT-BMVQLZGASA-N. The full InChI is InChI=1S/C27H40O5/c1-16(10-9-11-17(2)14-23-15-18(3)21(6)31-23)12-13-24-19(4)25(29)20(5)26(30-8)27(24)32-22(7)28/h11-12,18-19,23-24,27H,6,9-10,13-15H2,1-5,7-8H3/b16-12+,17-11+/t18?,19-,23?,24-,27-/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-methoxy-3,5-dimethyl-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-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate has a molecular weight of 444.61 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 118528819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).