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

C23H34O4 — CID 23655341

IUPACmethyl (1R,2S,5E)-2-[(2E)-1-acetyloxy-6-methylhepta-2,5-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate
SMILESC=C1CC/C=C(\C)CC[C@H](/C(=C\CC=C(C)C)COC(C)=O)[C@H]1C(=O)OC
InChIInChI=1S/C23H34O4/c1-16(2)9-7-12-20(15-27-19(5)24)21-14-13-17(3)10-8-11-18(4)22(21)23(25)26-6/h9-10,12,21-22H,4,7-8,11,13-15H2,1-3,5-6H3/b17-10+,20-12-/t21-,22+/m1/s1
InChIKeyISIHCFKJFHDLCQ-JPKHOPEVSA-N
MW374.52 g/mol
LogP5.31
Rot. Bonds6

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

methyl (1R,2S,5E)-2-[(2E)-1-acetyloxy-6-methylhepta-2,5-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate (PubChem CID 23655341) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is methyl (1R,2S,5E)-2-[(2E)-1-acetyloxy-6-methylhepta-2,5-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5E)-2-[(2E)-1-acetyloxy-6-methylhepta-2,5-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate
PubChem CID23655341
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Namemethyl (1R,2S,5E)-2-[(2E)-1-acetyloxy-6-methylhepta-2,5-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate
SMILESC=C1CC/C=C(\C)CC[C@H](/C(=C\CC=C(C)C)COC(C)=O)[C@H]1C(=O)OC
InChIInChI=1S/C23H34O4/c1-16(2)9-7-12-20(15-27-19(5)24)21-14-13-17(3)10-8-11-18(4)22(21)23(25)26-6/h9-10,12,21-22H,4,7-8,11,13-15H2,1-3,5-6H3/b17-10+,20-12-/t21-,22+/m1/s1
InChIKeyISIHCFKJFHDLCQ-JPKHOPEVSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,5E)-2-[(2E)-1-acetyloxy-6-methylhepta-2,5-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-[(2E)-1-acetyloxy-6-methylhepta-2,5-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S,5E)-2-[(2E)-1-acetyloxy-6-methylhepta-2,5-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate (CID 23655341) is methyl (1R,2S,5E)-2-[(2E)-1-acetyloxy-6-methylhepta-2,5-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,5E)-2-[(2E)-1-acetyloxy-6-methylhepta-2,5-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S,5E)-2-[(2E)-1-acetyloxy-6-methylhepta-2,5-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate is C=C1CC/C=C(\C)CC[C@H](/C(=C\CC=C(C)C)COC(C)=O)[C@H]1C(=O)OC.
What is the InChIKey of methyl (1R,2S,5E)-2-[(2E)-1-acetyloxy-6-methylhepta-2,5-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate?
The InChIKey is ISIHCFKJFHDLCQ-JPKHOPEVSA-N. The full InChI is InChI=1S/C23H34O4/c1-16(2)9-7-12-20(15-27-19(5)24)21-14-13-17(3)10-8-11-18(4)22(21)23(25)26-6/h9-10,12,21-22H,4,7-8,11,13-15H2,1-3,5-6H3/b17-10+,20-12-/t21-,22+/m1/s1.
What are the key properties of methyl (1R,2S,5E)-2-[(2E)-1-acetyloxy-6-methylhepta-2,5-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate?
methyl (1R,2S,5E)-2-[(2E)-1-acetyloxy-6-methylhepta-2,5-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate has a molecular weight of 374.52 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5E)-2-[(2E)-1-acetyloxy-6-methylhepta-2,5-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate is sourced from PubChem (CID 23655341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).