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

C12H15ClO5 — CID 59131301

IUPACmethyl (1S,4S,5R,7S,11S)-5-chloro-4-hydroxy-1-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
SMILESCOC(=O)C1=CO[C@]2(C)OC[C@]3(O)[C@H](Cl)C[C@H]1[C@H]23
InChIInChI=1S/C12H15ClO5/c1-11-9-6(7(4-17-11)10(14)16-2)3-8(13)12(9,15)5-18-11/h4,6,8-9,15H,3,5H2,1-2H3/t6-,8-,9-,11-,12+/m1/s1
InChIKeyWQSZISQCNLRYFF-VQDYQRKTSA-N
MW274.70 g/mol
LogP0.79
Rot. Bonds1

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

methyl (1S,4S,5R,7S,11S)-5-chloro-4-hydroxy-1-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate (PubChem CID 59131301) has the molecular formula C12H15ClO5 and a molecular weight of 274.70 g/mol. Its IUPAC name is methyl (1S,4S,5R,7S,11S)-5-chloro-4-hydroxy-1-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,5R,7S,11S)-5-chloro-4-hydroxy-1-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
PubChem CID59131301
Molecular FormulaC12H15ClO5
Molecular Weight274.70 g/mol
Exact Mass274.06
IUPAC Namemethyl (1S,4S,5R,7S,11S)-5-chloro-4-hydroxy-1-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
SMILESCOC(=O)C1=CO[C@]2(C)OC[C@]3(O)[C@H](Cl)C[C@H]1[C@H]23
InChIInChI=1S/C12H15ClO5/c1-11-9-6(7(4-17-11)10(14)16-2)3-8(13)12(9,15)5-18-11/h4,6,8-9,15H,3,5H2,1-2H3/t6-,8-,9-,11-,12+/m1/s1
InChIKeyWQSZISQCNLRYFF-VQDYQRKTSA-N
XLogP0.79
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,5R,7S,11S)-5-chloro-4-hydroxy-1-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
The IUPAC name of methyl (1S,4S,5R,7S,11S)-5-chloro-4-hydroxy-1-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate (CID 59131301) is methyl (1S,4S,5R,7S,11S)-5-chloro-4-hydroxy-1-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate.
What is the SMILES notation for methyl (1S,4S,5R,7S,11S)-5-chloro-4-hydroxy-1-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
The canonical SMILES for methyl (1S,4S,5R,7S,11S)-5-chloro-4-hydroxy-1-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate is COC(=O)C1=CO[C@]2(C)OC[C@]3(O)[C@H](Cl)C[C@H]1[C@H]23.
What is the InChIKey of methyl (1S,4S,5R,7S,11S)-5-chloro-4-hydroxy-1-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
The InChIKey is WQSZISQCNLRYFF-VQDYQRKTSA-N. The full InChI is InChI=1S/C12H15ClO5/c1-11-9-6(7(4-17-11)10(14)16-2)3-8(13)12(9,15)5-18-11/h4,6,8-9,15H,3,5H2,1-2H3/t6-,8-,9-,11-,12+/m1/s1.
What are the key properties of methyl (1S,4S,5R,7S,11S)-5-chloro-4-hydroxy-1-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
methyl (1S,4S,5R,7S,11S)-5-chloro-4-hydroxy-1-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate has a molecular weight of 274.70 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,5R,7S,11S)-5-chloro-4-hydroxy-1-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate is sourced from PubChem (CID 59131301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).