2',4',7'-trihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-indene]-1'-one

C22H16O7 — CID 162965106

IUPAC2',4',7'-trihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-indene]-1'-one
SMILESCC(=O)CC1(O)C(=O)c2c(O)ccc(O)c2C12Oc1cccc3cccc(c13)O2
InChIInChI=1S/C22H16O7/c1-11(23)10-21(27)20(26)18-13(24)8-9-14(25)19(18)22(21)28-15-6-2-4-12-5-3-7-16(29-22)17(12)15/h2-9,24-25,27H,10H2,1H3
InChIKeyFNLORMFZWKRPDK-UHFFFAOYSA-N
MW392.36 g/mol
LogP2.78
Rot. Bonds2

About 2',4',7'-trihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-indene]-1'-one

2',4',7'-trihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-indene]-1'-one (PubChem CID 162965106) has the molecular formula C22H16O7 and a molecular weight of 392.36 g/mol. Its IUPAC name is 2',4',7'-trihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-indene]-1'-one.

Molecular Properties

Compound Name2',4',7'-trihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-indene]-1'-one
PubChem CID162965106
Molecular FormulaC22H16O7
Molecular Weight392.36 g/mol
Exact Mass392.09
IUPAC Name2',4',7'-trihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-indene]-1'-one
SMILESCC(=O)CC1(O)C(=O)c2c(O)ccc(O)c2C12Oc1cccc3cccc(c13)O2
InChIInChI=1S/C22H16O7/c1-11(23)10-21(27)20(26)18-13(24)8-9-14(25)19(18)22(21)28-15-6-2-4-12-5-3-7-16(29-22)17(12)15/h2-9,24-25,27H,10H2,1H3
InChIKeyFNLORMFZWKRPDK-UHFFFAOYSA-N
XLogP2.78
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2',4',7'-trihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-indene]-1'-one with MolForge

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Related Compounds

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
CID 132600298
CID 132600298
1-(3,7-dihydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-6-yl)ethanone
CID 75411935
1-[(3R)-3,7-dihydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-6-yl]ethanone
CID 97423521
(2-methyl-1-oxobenzo[e][1]benzofuran-2-yl) acetate
CID 102165607
(Z)-4-[(1'S,5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopent-3-ene]-1'-yl]but-2-enoic acid
CID 163089808
(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
N-acetyl-N-(8-hydroxynaphthalen-1-yl)acetamide
CID 169025568
CID 25137533
CID 25137533
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CID 11556750
9-hydroxy-2,3-dihydrophenalen-1-one
CID 145294882

Frequently Asked Questions

What is the IUPAC name of 2',4',7'-trihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-indene]-1'-one?
The IUPAC name of 2',4',7'-trihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-indene]-1'-one (CID 162965106) is 2',4',7'-trihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-indene]-1'-one.
What is the SMILES notation for 2',4',7'-trihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-indene]-1'-one?
The canonical SMILES for 2',4',7'-trihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-indene]-1'-one is CC(=O)CC1(O)C(=O)c2c(O)ccc(O)c2C12Oc1cccc3cccc(c13)O2.
What is the InChIKey of 2',4',7'-trihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-indene]-1'-one?
The InChIKey is FNLORMFZWKRPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O7/c1-11(23)10-21(27)20(26)18-13(24)8-9-14(25)19(18)22(21)28-15-6-2-4-12-5-3-7-16(29-22)17(12)15/h2-9,24-25,27H,10H2,1H3.
What are the key properties of 2',4',7'-trihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-indene]-1'-one?
2',4',7'-trihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-indene]-1'-one has a molecular weight of 392.36 g/mol, XLogP of 2.78, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2',4',7'-trihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-indene]-1'-one is sourced from PubChem (CID 162965106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).