1'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-9-oxatricyclo[6.2.2.02,7]dodeca-4,11-diene]-3',10'-dione

C22H16O6 — CID 102008797

IUPAC1'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-9-oxatricyclo[6.2.2.02,7]dodeca-4,11-diene]-3',10'-dione
SMILESCOC12C=CC(OC1=O)C1C2C(=O)C=CC12Oc1cccc3cccc(c13)O2
InChIInChI=1S/C22H16O6/c1-25-21-10-9-16(26-20(21)24)19-18(21)13(23)8-11-22(19)27-14-6-2-4-12-5-3-7-15(28-22)17(12)14/h2-11,16,18-19H,1H3
InChIKeyWIWCCXAMDNMKNO-UHFFFAOYSA-N
MW376.36 g/mol
LogP2.56
Rot. Bonds1

About 1'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-9-oxatricyclo[6.2.2.02,7]dodeca-4,11-diene]-3',10'-dione

1'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-9-oxatricyclo[6.2.2.02,7]dodeca-4,11-diene]-3',10'-dione (PubChem CID 102008797) has the molecular formula C22H16O6 and a molecular weight of 376.36 g/mol. Its IUPAC name is 1'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-9-oxatricyclo[6.2.2.02,7]dodeca-4,11-diene]-3',10'-dione.

Molecular Properties

Compound Name1'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-9-oxatricyclo[6.2.2.02,7]dodeca-4,11-diene]-3',10'-dione
PubChem CID102008797
Molecular FormulaC22H16O6
Molecular Weight376.36 g/mol
Exact Mass376.09
IUPAC Name1'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-9-oxatricyclo[6.2.2.02,7]dodeca-4,11-diene]-3',10'-dione
SMILESCOC12C=CC(OC1=O)C1C2C(=O)C=CC12Oc1cccc3cccc(c13)O2
InChIInChI=1S/C22H16O6/c1-25-21-10-9-16(26-20(21)24)19-18(21)13(23)8-11-22(19)27-14-6-2-4-12-5-3-7-15(28-22)17(12)14/h2-11,16,18-19H,1H3
InChIKeyWIWCCXAMDNMKNO-UHFFFAOYSA-N
XLogP2.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-9-oxatricyclo[6.2.2.02,7]dodeca-4,11-diene]-3',10'-dione with MolForge

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Related Compounds

(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
(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-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
(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
8'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-naphthalene]-1'-one
CID 10925545
CID 25137533
CID 25137533
[(1S,4R,4aS,8S,8aS)-4,8-diacetyloxyspiro[2,3,4,4a,8,8a-hexahydro-1H-naphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate
CID 23730552
(4,8-diacetyloxyspiro[2,3,4,4a,8,8a-hexahydro-1H-naphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl) acetate
CID 74111077
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 1'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-9-oxatricyclo[6.2.2.02,7]dodeca-4,11-diene]-3',10'-dione?
The IUPAC name of 1'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-9-oxatricyclo[6.2.2.02,7]dodeca-4,11-diene]-3',10'-dione (CID 102008797) is 1'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-9-oxatricyclo[6.2.2.02,7]dodeca-4,11-diene]-3',10'-dione.
What is the SMILES notation for 1'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-9-oxatricyclo[6.2.2.02,7]dodeca-4,11-diene]-3',10'-dione?
The canonical SMILES for 1'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-9-oxatricyclo[6.2.2.02,7]dodeca-4,11-diene]-3',10'-dione is COC12C=CC(OC1=O)C1C2C(=O)C=CC12Oc1cccc3cccc(c13)O2.
What is the InChIKey of 1'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-9-oxatricyclo[6.2.2.02,7]dodeca-4,11-diene]-3',10'-dione?
The InChIKey is WIWCCXAMDNMKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O6/c1-25-21-10-9-16(26-20(21)24)19-18(21)13(23)8-11-22(19)27-14-6-2-4-12-5-3-7-15(28-22)17(12)14/h2-11,16,18-19H,1H3.
What are the key properties of 1'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-9-oxatricyclo[6.2.2.02,7]dodeca-4,11-diene]-3',10'-dione?
1'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-9-oxatricyclo[6.2.2.02,7]dodeca-4,11-diene]-3',10'-dione has a molecular weight of 376.36 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-9-oxatricyclo[6.2.2.02,7]dodeca-4,11-diene]-3',10'-dione is sourced from PubChem (CID 102008797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).