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

C11H14O5 — CID 11195476

IUPACmethyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
SMILESCOC(=O)C1=CO[C@]2(O)OC[C@@H]3CC[C@H]1[C@@H]32
InChIInChI=1S/C11H14O5/c1-14-10(12)8-5-16-11(13)9-6(4-15-11)2-3-7(8)9/h5-7,9,13H,2-4H2,1H3/t6-,7+,9+,11+/m0/s1
InChIKeyGYZBTCWDXWGRAF-NONSRLQASA-N
MW226.23 g/mol
LogP0.39
Rot. Bonds1

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

methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate (PubChem CID 11195476) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
PubChem CID11195476
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
SMILESCOC(=O)C1=CO[C@]2(O)OC[C@@H]3CC[C@H]1[C@@H]32
InChIInChI=1S/C11H14O5/c1-14-10(12)8-5-16-11(13)9-6(4-15-11)2-3-7(8)9/h5-7,9,13H,2-4H2,1H3/t6-,7+,9+,11+/m0/s1
InChIKeyGYZBTCWDXWGRAF-NONSRLQASA-N
XLogP0.39
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

7-Deoxyloganetin
CID 10262598
methyl (1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 11746726
methyl (1R,3S,4R,7S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 168916446
methyl (1R,3R,4R,7S,11S)-3-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 168916506
[(4S,6S,7R,8S,11S)-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-8-yl] acetate
CID 11322357
(1S,3R,4R,7S,11S)-3-methoxy-8-methylidene-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one
CID 11063696
methyl (1S,4R,5S,7S,11S)-5-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 11160471
methyl (1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 11299098
methyl (1S,4R,7S,11R)-6-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 11736273
Methyl 1-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 12769688
methyl (4aS,7S,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 12769689
7-Deoxy-10-hydroxyloganetin
CID 12769690

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
The IUPAC name of methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate (CID 11195476) is methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
The canonical SMILES for methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate is COC(=O)C1=CO[C@]2(O)OC[C@@H]3CC[C@H]1[C@@H]32.
What is the InChIKey of methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
The InChIKey is GYZBTCWDXWGRAF-NONSRLQASA-N. The full InChI is InChI=1S/C11H14O5/c1-14-10(12)8-5-16-11(13)9-6(4-15-11)2-3-7(8)9/h5-7,9,13H,2-4H2,1H3/t6-,7+,9+,11+/m0/s1.
What are the key properties of methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate is sourced from PubChem (CID 11195476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).