methyl (1S,4R,5R,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate

C11H13ClO4 — CID 58668018

IUPACmethyl (1S,4R,5R,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
SMILESCOC(=O)C1=CO[C@@H]2OC[C@H]3[C@@H]2[C@@H]1C[C@H]3Cl
InChIInChI=1S/C11H13ClO4/c1-14-10(13)6-3-15-11-9-5(6)2-8(12)7(9)4-16-11/h3,5,7-9,11H,2,4H2,1H3/t5-,7-,8-,9+,11-/m1/s1
InChIKeyBYKOVUHZEHVIIC-CGFAYKLDSA-N
MW244.67 g/mol
LogP1.29
Rot. Bonds1

About methyl (1S,4R,5R,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate

methyl (1S,4R,5R,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate (PubChem CID 58668018) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is methyl (1S,4R,5R,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,5R,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
PubChem CID58668018
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Namemethyl (1S,4R,5R,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
SMILESCOC(=O)C1=CO[C@@H]2OC[C@H]3[C@@H]2[C@@H]1C[C@H]3Cl
InChIInChI=1S/C11H13ClO4/c1-14-10(13)6-3-15-11-9-5(6)2-8(12)7(9)4-16-11/h3,5,7-9,11H,2,4H2,1H3/t5-,7-,8-,9+,11-/m1/s1
InChIKeyBYKOVUHZEHVIIC-CGFAYKLDSA-N
XLogP1.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,5R,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
The IUPAC name of methyl (1S,4R,5R,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate (CID 58668018) is methyl (1S,4R,5R,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate.
What is the SMILES notation for methyl (1S,4R,5R,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
The canonical SMILES for methyl (1S,4R,5R,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate is COC(=O)C1=CO[C@@H]2OC[C@H]3[C@@H]2[C@@H]1C[C@H]3Cl.
What is the InChIKey of methyl (1S,4R,5R,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
The InChIKey is BYKOVUHZEHVIIC-CGFAYKLDSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-14-10(13)6-3-15-11-9-5(6)2-8(12)7(9)4-16-11/h3,5,7-9,11H,2,4H2,1H3/t5-,7-,8-,9+,11-/m1/s1.
What are the key properties of methyl (1S,4R,5R,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
methyl (1S,4R,5R,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate has a molecular weight of 244.67 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,5R,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate is sourced from PubChem (CID 58668018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).