methyl (2R)-2-[(1R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxocyclohex-3-en-1-yl]-2-hydroxyacetate

C21H30O6 — CID 155534923

IUPACmethyl (2R)-2-[(1R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxocyclohex-3-en-1-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@H](O)[C@@]1(C/C=C(\C)CCC=C(C)C)C[C@H](OC(C)=O)C=CC1=O
InChIInChI=1S/C21H30O6/c1-14(2)7-6-8-15(3)11-12-21(19(24)20(25)26-5)13-17(27-16(4)22)9-10-18(21)23/h7,9-11,17,19,24H,6,8,12-13H2,1-5H3/b15-11+/t17-,19+,21+/m1/s1
InChIKeyLQIYGNYYARRQLG-SKUNZHCOSA-N
MW378.47 g/mol
LogP3.05
Rot. Bonds8

About methyl (2R)-2-[(1R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxocyclohex-3-en-1-yl]-2-hydroxyacetate

methyl (2R)-2-[(1R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxocyclohex-3-en-1-yl]-2-hydroxyacetate (PubChem CID 155534923) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl (2R)-2-[(1R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxocyclohex-3-en-1-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxocyclohex-3-en-1-yl]-2-hydroxyacetate
PubChem CID155534923
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Namemethyl (2R)-2-[(1R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxocyclohex-3-en-1-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@H](O)[C@@]1(C/C=C(\C)CCC=C(C)C)C[C@H](OC(C)=O)C=CC1=O
InChIInChI=1S/C21H30O6/c1-14(2)7-6-8-15(3)11-12-21(19(24)20(25)26-5)13-17(27-16(4)22)9-10-18(21)23/h7,9-11,17,19,24H,6,8,12-13H2,1-5H3/b15-11+/t17-,19+,21+/m1/s1
InChIKeyLQIYGNYYARRQLG-SKUNZHCOSA-N
XLogP3.05
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl (2R)-2-[(1R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxocyclohex-3-en-1-yl]-2-hydroxyacetate?
The IUPAC name of methyl (2R)-2-[(1R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxocyclohex-3-en-1-yl]-2-hydroxyacetate (CID 155534923) is methyl (2R)-2-[(1R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxocyclohex-3-en-1-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl (2R)-2-[(1R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxocyclohex-3-en-1-yl]-2-hydroxyacetate?
The canonical SMILES for methyl (2R)-2-[(1R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxocyclohex-3-en-1-yl]-2-hydroxyacetate is COC(=O)[C@H](O)[C@@]1(C/C=C(\C)CCC=C(C)C)C[C@H](OC(C)=O)C=CC1=O.
What is the InChIKey of methyl (2R)-2-[(1R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxocyclohex-3-en-1-yl]-2-hydroxyacetate?
The InChIKey is LQIYGNYYARRQLG-SKUNZHCOSA-N. The full InChI is InChI=1S/C21H30O6/c1-14(2)7-6-8-15(3)11-12-21(19(24)20(25)26-5)13-17(27-16(4)22)9-10-18(21)23/h7,9-11,17,19,24H,6,8,12-13H2,1-5H3/b15-11+/t17-,19+,21+/m1/s1.
What are the key properties of methyl (2R)-2-[(1R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxocyclohex-3-en-1-yl]-2-hydroxyacetate?
methyl (2R)-2-[(1R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxocyclohex-3-en-1-yl]-2-hydroxyacetate has a molecular weight of 378.47 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxocyclohex-3-en-1-yl]-2-hydroxyacetate is sourced from PubChem (CID 155534923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).