(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

C21H14O8 — CID 162920945

IUPAC(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
SMILESCO[C@@]1(O)[C@H]2O[C@@H]2C2(Oc3cccc4cccc(c34)O2)[C@@]23O[C@@]12C(=O)C=CC3=O
InChIInChI=1S/C21H14O8/c1-25-20(24)16-17(26-16)21(19-14(23)9-8-13(22)18(19,20)29-19)27-11-6-2-4-10-5-3-7-12(28-21)15(10)11/h2-9,16-17,24H,1H3/t16-,17-,18+,19-,20-/m0/s1
InChIKeyMYXNJIZFJSNFMA-KNJMJIDISA-N
MW394.34 g/mol
LogP0.64
Rot. Bonds1

About (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

(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 (PubChem CID 162920945) has the molecular formula C21H14O8 and a molecular weight of 394.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162920945
Molecular FormulaC21H14O8
Molecular Weight394.34 g/mol
Exact Mass394.07
IUPAC Name(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
SMILESCO[C@@]1(O)[C@H]2O[C@@H]2C2(Oc3cccc4cccc(c34)O2)[C@@]23O[C@@]12C(=O)C=CC3=O
InChIInChI=1S/C21H14O8/c1-25-20(24)16-17(26-16)21(19-14(23)9-8-13(22)18(19,20)29-19)27-11-6-2-4-10-5-3-7-12(28-21)15(10)11/h2-9,16-17,24H,1H3/t16-,17-,18+,19-,20-/m0/s1
InChIKeyMYXNJIZFJSNFMA-KNJMJIDISA-N
XLogP0.64
TPSA107.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
CID 25137533
CID 25137533
(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
(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
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
(4'R,4'aS,8'S,8'aR)-4',8'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-4,4a,8,8a-tetrahydronaphthalene]-1'-one
CID 139583207
(4'S,4'aS,8'R,8'aR)-4',8'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-4,4a,8,8a-tetrahydronaphthalene]-1'-one
CID 163065359
(4'aR,8'S,8'aR)-8'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-4a,7,8,8a-tetrahydronaphthalene]-1'-one
CID 53355962
(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
(1'aR,2'R,7'aR)-3'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2'-ol
CID 10545650
(4-hydroxy-8-oxospiro[1,4,4a,8a-tetrahydronaphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl) acetate
CID 162848349

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@]1(O)[C@H]2O[C@@H]2C2(Oc3cccc4cccc(c34)O2)[C@@]23O[C@@]12C(=O)C=CC3=O.
What is the InChIKey of (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?
The InChIKey is MYXNJIZFJSNFMA-KNJMJIDISA-N. The full InChI is InChI=1S/C21H14O8/c1-25-20(24)16-17(26-16)21(19-14(23)9-8-13(22)18(19,20)29-19)27-11-6-2-4-10-5-3-7-12(28-21)15(10)11/h2-9,16-17,24H,1H3/t16-,17-,18+,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 394.34 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162920945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).