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

C21H32O5 — CID 155519791

IUPACmethyl 2-[(1R,2R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxycyclohex-3-en-1-yl]acetate
SMILESCOC(=O)C[C@@]1(C/C=C(\C)CCC=C(C)C)C[C@H](OC(C)=O)C=C[C@H]1O
InChIInChI=1S/C21H32O5/c1-15(2)7-6-8-16(3)11-12-21(14-20(24)25-5)13-18(26-17(4)22)9-10-19(21)23/h7,9-11,18-19,23H,6,8,12-14H2,1-5H3/b16-11+/t18-,19-,21-/m1/s1
InChIKeyLOCHIJJHKAVDIR-GCJJDYHJSA-N
MW364.48 g/mol
LogP3.87
Rot. Bonds8

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

methyl 2-[(1R,2R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxycyclohex-3-en-1-yl]acetate (PubChem CID 155519791) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is methyl 2-[(1R,2R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxycyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxycyclohex-3-en-1-yl]acetate
PubChem CID155519791
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Namemethyl 2-[(1R,2R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxycyclohex-3-en-1-yl]acetate
SMILESCOC(=O)C[C@@]1(C/C=C(\C)CCC=C(C)C)C[C@H](OC(C)=O)C=C[C@H]1O
InChIInChI=1S/C21H32O5/c1-15(2)7-6-8-16(3)11-12-21(14-20(24)25-5)13-18(26-17(4)22)9-10-19(21)23/h7,9-11,18-19,23H,6,8,12-14H2,1-5H3/b16-11+/t18-,19-,21-/m1/s1
InChIKeyLOCHIJJHKAVDIR-GCJJDYHJSA-N
XLogP3.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(1R,2R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxycyclohex-3-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1R,2R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxycyclohex-3-en-1-yl]acetate (CID 155519791) is methyl 2-[(1R,2R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxycyclohex-3-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxycyclohex-3-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxycyclohex-3-en-1-yl]acetate is COC(=O)C[C@@]1(C/C=C(\C)CCC=C(C)C)C[C@H](OC(C)=O)C=C[C@H]1O.
What is the InChIKey of methyl 2-[(1R,2R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxycyclohex-3-en-1-yl]acetate?
The InChIKey is LOCHIJJHKAVDIR-GCJJDYHJSA-N. The full InChI is InChI=1S/C21H32O5/c1-15(2)7-6-8-16(3)11-12-21(14-20(24)25-5)13-18(26-17(4)22)9-10-19(21)23/h7,9-11,18-19,23H,6,8,12-14H2,1-5H3/b16-11+/t18-,19-,21-/m1/s1.
What are the key properties of methyl 2-[(1R,2R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxycyclohex-3-en-1-yl]acetate?
methyl 2-[(1R,2R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxycyclohex-3-en-1-yl]acetate has a molecular weight of 364.48 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxycyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 155519791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).