methyl (1S,4S,7S,8S,9R,11S)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate

C12H16O6 — CID 163018626

IUPACmethyl (1S,4S,7S,8S,9R,11S)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](OC)O[C@@H]2OC[C@]3(O)C=C[C@H]1[C@H]23
InChIInChI=1S/C12H16O6/c1-15-9(13)7-6-3-4-12(14)5-17-11(8(6)12)18-10(7)16-2/h3-4,6-8,10-11,14H,5H2,1-2H3/t6-,7-,8-,10-,11+,12-/m1/s1
InChIKeyQEYGXZBDWUKXSK-IEIJVTNWSA-N
MW256.25 g/mol
LogP-0.33
Rot. Bonds2

About methyl (1S,4S,7S,8S,9R,11S)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate

methyl (1S,4S,7S,8S,9R,11S)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate (PubChem CID 163018626) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is methyl (1S,4S,7S,8S,9R,11S)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,7S,8S,9R,11S)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate
PubChem CID163018626
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namemethyl (1S,4S,7S,8S,9R,11S)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](OC)O[C@@H]2OC[C@]3(O)C=C[C@H]1[C@H]23
InChIInChI=1S/C12H16O6/c1-15-9(13)7-6-3-4-12(14)5-17-11(8(6)12)18-10(7)16-2/h3-4,6-8,10-11,14H,5H2,1-2H3/t6-,7-,8-,10-,11+,12-/m1/s1
InChIKeyQEYGXZBDWUKXSK-IEIJVTNWSA-N
XLogP-0.33
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,7S,8S,9R,11S)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate?
The IUPAC name of methyl (1S,4S,7S,8S,9R,11S)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate (CID 163018626) is methyl (1S,4S,7S,8S,9R,11S)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate.
What is the SMILES notation for methyl (1S,4S,7S,8S,9R,11S)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate?
The canonical SMILES for methyl (1S,4S,7S,8S,9R,11S)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate is COC(=O)[C@@H]1[C@H](OC)O[C@@H]2OC[C@]3(O)C=C[C@H]1[C@H]23.
What is the InChIKey of methyl (1S,4S,7S,8S,9R,11S)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate?
The InChIKey is QEYGXZBDWUKXSK-IEIJVTNWSA-N. The full InChI is InChI=1S/C12H16O6/c1-15-9(13)7-6-3-4-12(14)5-17-11(8(6)12)18-10(7)16-2/h3-4,6-8,10-11,14H,5H2,1-2H3/t6-,7-,8-,10-,11+,12-/m1/s1.
What are the key properties of methyl (1S,4S,7S,8S,9R,11S)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate?
methyl (1S,4S,7S,8S,9R,11S)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate has a molecular weight of 256.25 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,7S,8S,9R,11S)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate is sourced from PubChem (CID 163018626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).