2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S,3E)-1-hydroxyhexa-3,5-dienyl]cyclopropyl] 1-O-methyl oxalate

C15H20O7 — CID 11151092

IUPAC2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S,3E)-1-hydroxyhexa-3,5-dienyl]cyclopropyl] 1-O-methyl oxalate
SMILESC=C/C=C/C[C@H](O)[C@@H]1[C@H](OC(=O)C(=O)OC)[C@H]1C(=O)OCC
InChIInChI=1S/C15H20O7/c1-4-6-7-8-9(16)10-11(13(17)21-5-2)12(10)22-15(19)14(18)20-3/h4,6-7,9-12,16H,1,5,8H2,2-3H3/b7-6+/t9-,10-,11-,12-/m0/s1
InChIKeyOTVHSUBHLFVLBP-HIYAJRIUSA-N
MW312.32 g/mol
LogP0.37
Rot. Bonds7

About 2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S,3E)-1-hydroxyhexa-3,5-dienyl]cyclopropyl] 1-O-methyl oxalate

2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S,3E)-1-hydroxyhexa-3,5-dienyl]cyclopropyl] 1-O-methyl oxalate (PubChem CID 11151092) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S,3E)-1-hydroxyhexa-3,5-dienyl]cyclopropyl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S,3E)-1-hydroxyhexa-3,5-dienyl]cyclopropyl] 1-O-methyl oxalate
PubChem CID11151092
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S,3E)-1-hydroxyhexa-3,5-dienyl]cyclopropyl] 1-O-methyl oxalate
SMILESC=C/C=C/C[C@H](O)[C@@H]1[C@H](OC(=O)C(=O)OC)[C@H]1C(=O)OCC
InChIInChI=1S/C15H20O7/c1-4-6-7-8-9(16)10-11(13(17)21-5-2)12(10)22-15(19)14(18)20-3/h4,6-7,9-12,16H,1,5,8H2,2-3H3/b7-6+/t9-,10-,11-,12-/m0/s1
InChIKeyOTVHSUBHLFVLBP-HIYAJRIUSA-N
XLogP0.37
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S,3E)-1-hydroxyhexa-3,5-dienyl]cyclopropyl] 1-O-methyl oxalate 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 2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S,3E)-1-hydroxyhexa-3,5-dienyl]cyclopropyl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S,3E)-1-hydroxyhexa-3,5-dienyl]cyclopropyl] 1-O-methyl oxalate (CID 11151092) is 2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S,3E)-1-hydroxyhexa-3,5-dienyl]cyclopropyl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S,3E)-1-hydroxyhexa-3,5-dienyl]cyclopropyl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S,3E)-1-hydroxyhexa-3,5-dienyl]cyclopropyl] 1-O-methyl oxalate is C=C/C=C/C[C@H](O)[C@@H]1[C@H](OC(=O)C(=O)OC)[C@H]1C(=O)OCC.
What is the InChIKey of 2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S,3E)-1-hydroxyhexa-3,5-dienyl]cyclopropyl] 1-O-methyl oxalate?
The InChIKey is OTVHSUBHLFVLBP-HIYAJRIUSA-N. The full InChI is InChI=1S/C15H20O7/c1-4-6-7-8-9(16)10-11(13(17)21-5-2)12(10)22-15(19)14(18)20-3/h4,6-7,9-12,16H,1,5,8H2,2-3H3/b7-6+/t9-,10-,11-,12-/m0/s1.
What are the key properties of 2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S,3E)-1-hydroxyhexa-3,5-dienyl]cyclopropyl] 1-O-methyl oxalate?
2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S,3E)-1-hydroxyhexa-3,5-dienyl]cyclopropyl] 1-O-methyl oxalate has a molecular weight of 312.32 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S,3E)-1-hydroxyhexa-3,5-dienyl]cyclopropyl] 1-O-methyl oxalate is sourced from PubChem (CID 11151092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).