CID 25137533

C21H14O6 — CID 25137533

IUPAC—
SMILESCC(=O)OC1C=CC2(Oc3cccc4cccc(c34)O2)C12C(=O)C=CC2=O
InChIInChI=1S/C21H14O6/c1-12(22)25-18-10-11-20(21(18)16(23)8-9-17(21)24)26-14-6-2-4-13-5-3-7-15(27-20)19(13)14/h2-11,18H,1H3
InChIKeyRTWBPSPTFSCANA-UHFFFAOYSA-N
MW362.34 g/mol
LogP2.50
Rot. Bonds1

About CID 25137533

CID 25137533 (PubChem CID 25137533) has the molecular formula C21H14O6 and a molecular weight of 362.34 g/mol.

Molecular Properties

Compound NameCID 25137533
PubChem CID25137533
Molecular FormulaC21H14O6
Molecular Weight362.34 g/mol
Exact Mass362.08
IUPAC Name—
SMILESCC(=O)OC1C=CC2(Oc3cccc4cccc(c34)O2)C12C(=O)C=CC2=O
InChIInChI=1S/C21H14O6/c1-12(22)25-18-10-11-20(21(18)16(23)8-9-17(21)24)26-14-6-2-4-13-5-3-7-15(27-20)19(13)14/h2-11,18H,1H3
InChIKeyRTWBPSPTFSCANA-UHFFFAOYSA-N
XLogP2.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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
[(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
(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
(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
(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
(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
CID 25135909
CID 25135909
(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
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

Frequently Asked Questions

What is the IUPAC name of CID 25137533?
The IUPAC name of CID 25137533 (CID 25137533) is not available.
What is the SMILES notation for CID 25137533?
The canonical SMILES for CID 25137533 is CC(=O)OC1C=CC2(Oc3cccc4cccc(c34)O2)C12C(=O)C=CC2=O.
What is the InChIKey of CID 25137533?
The InChIKey is RTWBPSPTFSCANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O6/c1-12(22)25-18-10-11-20(21(18)16(23)8-9-17(21)24)26-14-6-2-4-13-5-3-7-15(27-20)19(13)14/h2-11,18H,1H3.
What are the key properties of CID 25137533?
CID 25137533 has a molecular weight of 362.34 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25137533 is sourced from PubChem (CID 25137533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).