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

C20H20O8 — CID 162900234

IUPAC(2S,3S,4R,6S,7R,10S)-spiro[11-oxatricyclo[4.4.1.01,6]undecane-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,3,4,7,10-pentol
SMILESOC1CC[C@@H](O)[C@]23OC12[C@@H](O)[C@H](O)[C@@H](O)C31Oc2cccc3cccc(c23)O1
InChIInChI=1S/C20H20O8/c21-12-7-8-13(22)19-18(12,28-19)16(24)15(23)17(25)20(19)26-10-5-1-3-9-4-2-6-11(27-20)14(9)10/h1-6,12-13,15-17,21-25H,7-8H2/t12?,13-,15+,16+,17-,18?,19+/m1/s1
InChIKeyGJOPRRHPJJXPBD-JYRJPKNHSA-N
MW388.37 g/mol
LogP-0.57
Rot. Bonds

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

(2S,3S,4R,6S,7R,10S)-spiro[11-oxatricyclo[4.4.1.01,6]undecane-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,3,4,7,10-pentol (PubChem CID 162900234) has the molecular formula C20H20O8 and a molecular weight of 388.37 g/mol. Its IUPAC name is (2S,3S,4R,6S,7R,10S)-spiro[11-oxatricyclo[4.4.1.01,6]undecane-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,3,4,7,10-pentol.

Molecular Properties

Compound Name(2S,3S,4R,6S,7R,10S)-spiro[11-oxatricyclo[4.4.1.01,6]undecane-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,3,4,7,10-pentol
PubChem CID162900234
Molecular FormulaC20H20O8
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name(2S,3S,4R,6S,7R,10S)-spiro[11-oxatricyclo[4.4.1.01,6]undecane-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,3,4,7,10-pentol
SMILESOC1CC[C@@H](O)[C@]23OC12[C@@H](O)[C@H](O)[C@@H](O)C31Oc2cccc3cccc(c23)O1
InChIInChI=1S/C20H20O8/c21-12-7-8-13(22)19-18(12,28-19)16(24)15(23)17(25)20(19)26-10-5-1-3-9-4-2-6-11(27-20)14(9)10/h1-6,12-13,15-17,21-25H,7-8H2/t12?,13-,15+,16+,17-,18?,19+/m1/s1
InChIKeyGJOPRRHPJJXPBD-JYRJPKNHSA-N
XLogP-0.57
TPSA132.14 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(1R,5S,7S,8S,9R)-5,7,8,9-tetrahydroxyspiro[11-oxatricyclo[4.4.1.01,6]undec-3-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2-one
CID 162974907
(1'S,5'R,7'S,8'R)-8'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-4,12-dioxatetracyclo[5.4.1.01,7.03,5]dodecane]-2',11'-dione
CID 101077062
(1S,2S,5R,6S,7S)-spiro[11-oxatricyclo[4.4.1.01,6]undeca-3,8-diene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol
CID 124893147
4',6',7',8'a-tetrahydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-one
CID 85170753
3,8-dihydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
CID 72771785
(1S,4R,5S,8R,9S)-5,8-dihydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one
CID 102069973
(1'S,2'S,3'S,5'S,7'R)-2'-hydroxy-2'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-4,12-dioxatetracyclo[5.4.1.01,7.03,5]dodec-9-ene]-8',11'-dione
CID 162920945
(1R,6S,7R,10S)-7,10-dihydroxyspiro[11-oxatricyclo[4.4.1.01,6]undeca-3,8-diene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2-one
CID 51693578
(1S)-3,7,10-trihydroxyspiro[11-oxatricyclo[4.4.1.01,6]undeca-3,8-diene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2-one
CID 163775433
CID 132937020
CID 132937020
(3S,4S,4aS)-3,4-dihydroxyspiro[2,3,4,4a,6,7-hexahydronaphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
CID 118711057

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6S,7R,10S)-spiro[11-oxatricyclo[4.4.1.01,6]undecane-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,3,4,7,10-pentol?
The IUPAC name of (2S,3S,4R,6S,7R,10S)-spiro[11-oxatricyclo[4.4.1.01,6]undecane-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,3,4,7,10-pentol (CID 162900234) is (2S,3S,4R,6S,7R,10S)-spiro[11-oxatricyclo[4.4.1.01,6]undecane-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,3,4,7,10-pentol.
What is the SMILES notation for (2S,3S,4R,6S,7R,10S)-spiro[11-oxatricyclo[4.4.1.01,6]undecane-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,3,4,7,10-pentol?
The canonical SMILES for (2S,3S,4R,6S,7R,10S)-spiro[11-oxatricyclo[4.4.1.01,6]undecane-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,3,4,7,10-pentol is OC1CC[C@@H](O)[C@]23OC12[C@@H](O)[C@H](O)[C@@H](O)C31Oc2cccc3cccc(c23)O1.
What is the InChIKey of (2S,3S,4R,6S,7R,10S)-spiro[11-oxatricyclo[4.4.1.01,6]undecane-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,3,4,7,10-pentol?
The InChIKey is GJOPRRHPJJXPBD-JYRJPKNHSA-N. The full InChI is InChI=1S/C20H20O8/c21-12-7-8-13(22)19-18(12,28-19)16(24)15(23)17(25)20(19)26-10-5-1-3-9-4-2-6-11(27-20)14(9)10/h1-6,12-13,15-17,21-25H,7-8H2/t12?,13-,15+,16+,17-,18?,19+/m1/s1.
What are the key properties of (2S,3S,4R,6S,7R,10S)-spiro[11-oxatricyclo[4.4.1.01,6]undecane-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,3,4,7,10-pentol?
(2S,3S,4R,6S,7R,10S)-spiro[11-oxatricyclo[4.4.1.01,6]undecane-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,3,4,7,10-pentol has a molecular weight of 388.37 g/mol, XLogP of -0.57, 0 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6S,7R,10S)-spiro[11-oxatricyclo[4.4.1.01,6]undecane-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,3,4,7,10-pentol is sourced from PubChem (CID 162900234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).