propane;6,6',7,7'-tetrahydroxy-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione

C25H32O6 — CID 153405569

IUPACpropane;6,6',7,7'-tetrahydroxy-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione
SMILESCCC.CCC.O=C1CCC2(CCC(=O)c3cc(O)c(O)cc32)c2cc(O)c(O)cc21
InChIInChI=1S/C19H16O6.2C3H8/c20-13-1-3-19(11-7-17(24)15(22)5-9(11)13)4-2-14(21)10-6-16(23)18(25)8-12(10)19;2*1-3-2/h5-8,22-25H,1-4H2;2*3H2,1-2H3
InChIKeyNTDYWENWSIGXBQ-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.58
Rot. Bonds

About propane;6,6',7,7'-tetrahydroxy-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione

propane;6,6',7,7'-tetrahydroxy-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione (PubChem CID 153405569) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is propane;6,6',7,7'-tetrahydroxy-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione.

Molecular Properties

Compound Namepropane;6,6',7,7'-tetrahydroxy-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione
PubChem CID153405569
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Namepropane;6,6',7,7'-tetrahydroxy-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione
SMILESCCC.CCC.O=C1CCC2(CCC(=O)c3cc(O)c(O)cc32)c2cc(O)c(O)cc21
InChIInChI=1S/C19H16O6.2C3H8/c20-13-1-3-19(11-7-17(24)15(22)5-9(11)13)4-2-14(21)10-6-16(23)18(25)8-12(10)19;2*1-3-2/h5-8,22-25H,1-4H2;2*3H2,1-2H3
InChIKeyNTDYWENWSIGXBQ-UHFFFAOYSA-N
XLogP5.58
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6,6',7,7'-tetratert-butyl-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione
CID 171406250
8,8,11,11-tetramethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-4,5,14,15-tetrol
CID 130206762
2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163115438
(4S)-4-hydroxy-4,7-dimethyl-2,3-dihydronaphthalen-1-one
CID 102352796
4,4-diethyl-7-methoxy-2,3-dihydronaphthalen-1-one
CID 18180234
1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carbonitrile
CID 154210806
1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid
CID 121004266
ethyl 6-chloro-1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylate
CID 162204632
6,7-dihydroxy-2,3-dihydrochromen-4-one
CID 23244452
2,2-diethyl-7,8-dihydronaphtho[6,7-f][1,3]benzodioxole-6,9-dione
CID 102142041
4,4-dimethyl-7-sulfanyl-2,3-dihydronaphthalen-1-one
CID 19034432
(4aS,10aR)-6-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
CID 162842140

Frequently Asked Questions

What is the IUPAC name of propane;6,6',7,7'-tetrahydroxy-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione?
The IUPAC name of propane;6,6',7,7'-tetrahydroxy-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione (CID 153405569) is propane;6,6',7,7'-tetrahydroxy-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione.
What is the SMILES notation for propane;6,6',7,7'-tetrahydroxy-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione?
The canonical SMILES for propane;6,6',7,7'-tetrahydroxy-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione is CCC.CCC.O=C1CCC2(CCC(=O)c3cc(O)c(O)cc32)c2cc(O)c(O)cc21.
What is the InChIKey of propane;6,6',7,7'-tetrahydroxy-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione?
The InChIKey is NTDYWENWSIGXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6.2C3H8/c20-13-1-3-19(11-7-17(24)15(22)5-9(11)13)4-2-14(21)10-6-16(23)18(25)8-12(10)19;2*1-3-2/h5-8,22-25H,1-4H2;2*3H2,1-2H3.
What are the key properties of propane;6,6',7,7'-tetrahydroxy-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione?
propane;6,6',7,7'-tetrahydroxy-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione has a molecular weight of 428.53 g/mol, XLogP of 5.58, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propane;6,6',7,7'-tetrahydroxy-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione is sourced from PubChem (CID 153405569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).