(1R,2R,5R,6R,7S)-spiro[11-oxatricyclo[4.4.1.01,6]undec-8-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol

C20H18O6 — CID 38356079

IUPAC(1R,2R,5R,6R,7S)-spiro[11-oxatricyclo[4.4.1.01,6]undec-8-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol
SMILESO[C@@H]1CC[C@@H](O)[C@@]23O[C@@]12[C@@H](O)C=CC31Oc2cccc3cccc(c23)O1
InChIInChI=1S/C20H18O6/c21-14-7-8-16(23)20-18(10-9-15(22)19(14,20)26-20)24-12-5-1-3-11-4-2-6-13(25-18)17(11)12/h1-6,9-10,14-16,21-23H,7-8H2/t14-,15+,16-,19-,20+/m1/s1
InChIKeyZIJIUMHYJIJMRU-YMBUTIGBSA-N
MW354.36 g/mol
LogP1.26
Rot. Bonds

About (1R,2R,5R,6R,7S)-spiro[11-oxatricyclo[4.4.1.01,6]undec-8-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol

(1R,2R,5R,6R,7S)-spiro[11-oxatricyclo[4.4.1.01,6]undec-8-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol (PubChem CID 38356079) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is (1R,2R,5R,6R,7S)-spiro[11-oxatricyclo[4.4.1.01,6]undec-8-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol.

Molecular Properties

Compound Name(1R,2R,5R,6R,7S)-spiro[11-oxatricyclo[4.4.1.01,6]undec-8-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol
PubChem CID38356079
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name(1R,2R,5R,6R,7S)-spiro[11-oxatricyclo[4.4.1.01,6]undec-8-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol
SMILESO[C@@H]1CC[C@@H](O)[C@@]23O[C@@]12[C@@H](O)C=CC31Oc2cccc3cccc(c23)O1
InChIInChI=1S/C20H18O6/c21-14-7-8-16(23)20-18(10-9-15(22)19(14,20)26-20)24-12-5-1-3-11-4-2-6-13(25-18)17(11)12/h1-6,9-10,14-16,21-23H,7-8H2/t14-,15+,16-,19-,20+/m1/s1
InChIKeyZIJIUMHYJIJMRU-YMBUTIGBSA-N
XLogP1.26
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,5R,6R,7S)-spiro[11-oxatricyclo[4.4.1.01,6]undec-8-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6R,7S)-spiro[11-oxatricyclo[4.4.1.01,6]undec-8-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol?
The IUPAC name of (1R,2R,5R,6R,7S)-spiro[11-oxatricyclo[4.4.1.01,6]undec-8-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol (CID 38356079) is (1R,2R,5R,6R,7S)-spiro[11-oxatricyclo[4.4.1.01,6]undec-8-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol.
What is the SMILES notation for (1R,2R,5R,6R,7S)-spiro[11-oxatricyclo[4.4.1.01,6]undec-8-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol?
The canonical SMILES for (1R,2R,5R,6R,7S)-spiro[11-oxatricyclo[4.4.1.01,6]undec-8-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol is O[C@@H]1CC[C@@H](O)[C@@]23O[C@@]12[C@@H](O)C=CC31Oc2cccc3cccc(c23)O1.
What is the InChIKey of (1R,2R,5R,6R,7S)-spiro[11-oxatricyclo[4.4.1.01,6]undec-8-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol?
The InChIKey is ZIJIUMHYJIJMRU-YMBUTIGBSA-N. The full InChI is InChI=1S/C20H18O6/c21-14-7-8-16(23)20-18(10-9-15(22)19(14,20)26-20)24-12-5-1-3-11-4-2-6-13(25-18)17(11)12/h1-6,9-10,14-16,21-23H,7-8H2/t14-,15+,16-,19-,20+/m1/s1.
What are the key properties of (1R,2R,5R,6R,7S)-spiro[11-oxatricyclo[4.4.1.01,6]undec-8-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol?
(1R,2R,5R,6R,7S)-spiro[11-oxatricyclo[4.4.1.01,6]undec-8-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol has a molecular weight of 354.36 g/mol, XLogP of 1.26, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6R,7S)-spiro[11-oxatricyclo[4.4.1.01,6]undec-8-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol is sourced from PubChem (CID 38356079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).