dimethyl (1S,3S,7R,8R,11R)-11-butyl-2-oxo-3-prop-2-ynoxy-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate

C21H26O7 — CID 11338287

IUPACdimethyl (1S,3S,7R,8R,11R)-11-butyl-2-oxo-3-prop-2-ynoxy-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate
SMILESC#CCO[C@]12OCC[C@@H]3[C@@H](CCCC)[C@H](C1=O)C(C(=O)OC)=C(C(=O)OC)[C@@H]32
InChIInChI=1S/C21H26O7/c1-5-7-8-12-13-9-11-28-21(27-10-6-2)17(13)16(20(24)26-4)15(19(23)25-3)14(12)18(21)22/h2,12-14,17H,5,7-11H2,1,3-4H3/t12-,13-,14+,17-,21-/m1/s1
InChIKeyJXCMQRRWMSTKSN-COCDCHHQSA-N
MW390.43 g/mol
LogP1.65
Rot. Bonds7

About dimethyl (1S,3S,7R,8R,11R)-11-butyl-2-oxo-3-prop-2-ynoxy-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate

dimethyl (1S,3S,7R,8R,11R)-11-butyl-2-oxo-3-prop-2-ynoxy-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate (PubChem CID 11338287) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is dimethyl (1S,3S,7R,8R,11R)-11-butyl-2-oxo-3-prop-2-ynoxy-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,3S,7R,8R,11R)-11-butyl-2-oxo-3-prop-2-ynoxy-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate
PubChem CID11338287
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Namedimethyl (1S,3S,7R,8R,11R)-11-butyl-2-oxo-3-prop-2-ynoxy-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate
SMILESC#CCO[C@]12OCC[C@@H]3[C@@H](CCCC)[C@H](C1=O)C(C(=O)OC)=C(C(=O)OC)[C@@H]32
InChIInChI=1S/C21H26O7/c1-5-7-8-12-13-9-11-28-21(27-10-6-2)17(13)16(20(24)26-4)15(19(23)25-3)14(12)18(21)22/h2,12-14,17H,5,7-11H2,1,3-4H3/t12-,13-,14+,17-,21-/m1/s1
InChIKeyJXCMQRRWMSTKSN-COCDCHHQSA-N
XLogP1.65
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl (1S,3S,7R,8R,11R)-11-butyl-2-oxo-3-prop-2-ynoxy-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,3S,7R,8R,11R)-11-butyl-2-oxo-3-prop-2-ynoxy-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate?
The IUPAC name of dimethyl (1S,3S,7R,8R,11R)-11-butyl-2-oxo-3-prop-2-ynoxy-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate (CID 11338287) is dimethyl (1S,3S,7R,8R,11R)-11-butyl-2-oxo-3-prop-2-ynoxy-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl (1S,3S,7R,8R,11R)-11-butyl-2-oxo-3-prop-2-ynoxy-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate?
The canonical SMILES for dimethyl (1S,3S,7R,8R,11R)-11-butyl-2-oxo-3-prop-2-ynoxy-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate is C#CCO[C@]12OCC[C@@H]3[C@@H](CCCC)[C@H](C1=O)C(C(=O)OC)=C(C(=O)OC)[C@@H]32.
What is the InChIKey of dimethyl (1S,3S,7R,8R,11R)-11-butyl-2-oxo-3-prop-2-ynoxy-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate?
The InChIKey is JXCMQRRWMSTKSN-COCDCHHQSA-N. The full InChI is InChI=1S/C21H26O7/c1-5-7-8-12-13-9-11-28-21(27-10-6-2)17(13)16(20(24)26-4)15(19(23)25-3)14(12)18(21)22/h2,12-14,17H,5,7-11H2,1,3-4H3/t12-,13-,14+,17-,21-/m1/s1.
What are the key properties of dimethyl (1S,3S,7R,8R,11R)-11-butyl-2-oxo-3-prop-2-ynoxy-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate?
dimethyl (1S,3S,7R,8R,11R)-11-butyl-2-oxo-3-prop-2-ynoxy-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate has a molecular weight of 390.43 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,3S,7R,8R,11R)-11-butyl-2-oxo-3-prop-2-ynoxy-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarboxylate is sourced from PubChem (CID 11338287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).