methanol;tris((3S)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid);(3R)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid

C59H60O35 — CID 139066108

IUPACmethanol;tris((3S)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid);(3R)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid
SMILESCO.CO.CO.C[C@@]1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1.C[C@@]1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1.C[C@@]1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1.C[C@]1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1
InChIInChI=1S/4C14H12O8.3CH4O/c4*1-14(20)3-8-5(4-21-14)11(16)9-7(22-8)2-6(15)12(17)10(9)13(18)19;3*1-2/h4*2,15,17,20H,3-4H2,1H3,(H,18,19);3*2H,1H3/t4*14-;;;/m1000.../s1
InChIKeyKZPPCAFORAWTGC-FNXHXMKCSA-N
MW1329.09 g/mol
LogP1.56
Rot. Bonds4

About methanol;tris((3S)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid);(3R)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid

methanol;tris((3S)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid);(3R)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid (PubChem CID 139066108) has the molecular formula C59H60O35 and a molecular weight of 1329.09 g/mol. Its IUPAC name is methanol;tris((3S)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid);(3R)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid.

Molecular Properties

Compound Namemethanol;tris((3S)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid);(3R)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid
PubChem CID139066108
Molecular FormulaC59H60O35
Molecular Weight1329.09 g/mol
Exact Mass1328.29
IUPAC Namemethanol;tris((3S)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid);(3R)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid
SMILESCO.CO.CO.C[C@@]1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1.C[C@@]1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1.C[C@@]1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1.C[C@]1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1
InChIInChI=1S/4C14H12O8.3CH4O/c4*1-14(20)3-8-5(4-21-14)11(16)9-7(22-8)2-6(15)12(17)10(9)13(18)19;3*1-2/h4*2,15,17,20H,3-4H2,1H3,(H,18,19);3*2H,1H3/t4*14-;;;/m1000.../s1
InChIKeyKZPPCAFORAWTGC-FNXHXMKCSA-N
XLogP1.56
TPSA610.41 Ų
H-Bond Donors19
H-Bond Acceptors31
Rotatable Bonds4
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001329.09
LogP ≤ 51.56
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze methanol;tris((3S)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid);(3R)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methanol;tris((3S)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid);(3R)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid?
The IUPAC name of methanol;tris((3S)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid);(3R)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid (CID 139066108) is methanol;tris((3S)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid);(3R)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid.
What is the SMILES notation for methanol;tris((3S)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid);(3R)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid?
The canonical SMILES for methanol;tris((3S)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid);(3R)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid is CO.CO.CO.C[C@@]1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1.C[C@@]1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1.C[C@@]1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1.C[C@]1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1.
What is the InChIKey of methanol;tris((3S)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid);(3R)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid?
The InChIKey is KZPPCAFORAWTGC-FNXHXMKCSA-N. The full InChI is InChI=1S/4C14H12O8.3CH4O/c4*1-14(20)3-8-5(4-21-14)11(16)9-7(22-8)2-6(15)12(17)10(9)13(18)19;3*1-2/h4*2,15,17,20H,3-4H2,1H3,(H,18,19);3*2H,1H3/t4*14-;;;/m1000.../s1.
What are the key properties of methanol;tris((3S)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid);(3R)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid?
methanol;tris((3S)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid);(3R)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid has a molecular weight of 1329.09 g/mol, XLogP of 1.56, 4 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;tris((3S)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid);(3R)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid is sourced from PubChem (CID 139066108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).