methyl (1R,4R,7S,11S)-1,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-8-carboxylate

C11H16O6 — CID 59131289

IUPACmethyl (1R,4R,7S,11S)-1,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-8-carboxylate
SMILESCOC(=O)C1C(O)O[C@]2(O)OC[C@@H]3CC[C@H]1[C@@H]32
InChIInChI=1S/C11H16O6/c1-15-9(12)7-6-3-2-5-4-16-11(14,8(5)6)17-10(7)13/h5-8,10,13-14H,2-4H2,1H3/t5-,6+,7?,8+,10?,11+/m0/s1
InChIKeySSQCWOHHZHOFPQ-OTHXREFHSA-N
MW244.24 g/mol
LogP-0.56
Rot. Bonds1

About methyl (1R,4R,7S,11S)-1,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-8-carboxylate

methyl (1R,4R,7S,11S)-1,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-8-carboxylate (PubChem CID 59131289) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is methyl (1R,4R,7S,11S)-1,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,7S,11S)-1,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-8-carboxylate
PubChem CID59131289
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namemethyl (1R,4R,7S,11S)-1,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-8-carboxylate
SMILESCOC(=O)C1C(O)O[C@]2(O)OC[C@@H]3CC[C@H]1[C@@H]32
InChIInChI=1S/C11H16O6/c1-15-9(12)7-6-3-2-5-4-16-11(14,8(5)6)17-10(7)13/h5-8,10,13-14H,2-4H2,1H3/t5-,6+,7?,8+,10?,11+/m0/s1
InChIKeySSQCWOHHZHOFPQ-OTHXREFHSA-N
XLogP-0.56
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (1R,4R,7S,11S)-1,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,7S,11S)-1,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-8-carboxylate?
The IUPAC name of methyl (1R,4R,7S,11S)-1,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-8-carboxylate (CID 59131289) is methyl (1R,4R,7S,11S)-1,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-8-carboxylate.
What is the SMILES notation for methyl (1R,4R,7S,11S)-1,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-8-carboxylate?
The canonical SMILES for methyl (1R,4R,7S,11S)-1,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-8-carboxylate is COC(=O)C1C(O)O[C@]2(O)OC[C@@H]3CC[C@H]1[C@@H]32.
What is the InChIKey of methyl (1R,4R,7S,11S)-1,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-8-carboxylate?
The InChIKey is SSQCWOHHZHOFPQ-OTHXREFHSA-N. The full InChI is InChI=1S/C11H16O6/c1-15-9(12)7-6-3-2-5-4-16-11(14,8(5)6)17-10(7)13/h5-8,10,13-14H,2-4H2,1H3/t5-,6+,7?,8+,10?,11+/m0/s1.
What are the key properties of methyl (1R,4R,7S,11S)-1,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-8-carboxylate?
methyl (1R,4R,7S,11S)-1,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-8-carboxylate has a molecular weight of 244.24 g/mol, XLogP of -0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,7S,11S)-1,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-8-carboxylate is sourced from PubChem (CID 59131289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).