methyl (1R,2S,5E)-2-[(2Z,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate

C23H34O5 — CID 23655344

IUPACmethyl (1R,2S,5E)-2-[(2Z,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate
SMILESC=C1CC/C=C(\C)CC[C@H](/C(=C/C=C/C(C)(C)O)COC(C)=O)[C@H]1C(=O)OC
InChIInChI=1S/C23H34O5/c1-16-9-7-10-17(2)21(22(25)27-6)20(13-12-16)19(15-28-18(3)24)11-8-14-23(4,5)26/h8-9,11,14,20-21,26H,2,7,10,12-13,15H2,1,3-6H3/b14-8+,16-9+,19-11+/t20-,21+/m1/s1
InChIKeyQAAVINGBTKKGMU-MQQLYBRISA-N
MW390.52 g/mol
LogP4.28
Rot. Bonds6

About methyl (1R,2S,5E)-2-[(2Z,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate

methyl (1R,2S,5E)-2-[(2Z,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate (PubChem CID 23655344) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is methyl (1R,2S,5E)-2-[(2Z,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5E)-2-[(2Z,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate
PubChem CID23655344
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Namemethyl (1R,2S,5E)-2-[(2Z,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate
SMILESC=C1CC/C=C(\C)CC[C@H](/C(=C/C=C/C(C)(C)O)COC(C)=O)[C@H]1C(=O)OC
InChIInChI=1S/C23H34O5/c1-16-9-7-10-17(2)21(22(25)27-6)20(13-12-16)19(15-28-18(3)24)11-8-14-23(4,5)26/h8-9,11,14,20-21,26H,2,7,10,12-13,15H2,1,3-6H3/b14-8+,16-9+,19-11+/t20-,21+/m1/s1
InChIKeyQAAVINGBTKKGMU-MQQLYBRISA-N
XLogP4.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,5E)-2-[(2Z,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate 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 methyl (1R,2S,5E)-2-[(2Z,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S,5E)-2-[(2Z,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate (CID 23655344) is methyl (1R,2S,5E)-2-[(2Z,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,5E)-2-[(2Z,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S,5E)-2-[(2Z,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate is C=C1CC/C=C(\C)CC[C@H](/C(=C/C=C/C(C)(C)O)COC(C)=O)[C@H]1C(=O)OC.
What is the InChIKey of methyl (1R,2S,5E)-2-[(2Z,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate?
The InChIKey is QAAVINGBTKKGMU-MQQLYBRISA-N. The full InChI is InChI=1S/C23H34O5/c1-16-9-7-10-17(2)21(22(25)27-6)20(13-12-16)19(15-28-18(3)24)11-8-14-23(4,5)26/h8-9,11,14,20-21,26H,2,7,10,12-13,15H2,1,3-6H3/b14-8+,16-9+,19-11+/t20-,21+/m1/s1.
What are the key properties of methyl (1R,2S,5E)-2-[(2Z,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate?
methyl (1R,2S,5E)-2-[(2Z,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5E)-2-[(2Z,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate is sourced from PubChem (CID 23655344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).