butane;bis(8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione);molecular hydrogen;dihydrate

C46H78O14 — CID 158469999

IUPACbutane;bis(8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione);molecular hydrogen;dihydrate
SMILESCC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)ccc(C)c2C1.CC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)ccc(C)c2C1.CCCC.O.O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/2C21H28O6.C4H10.2H2O.4H2/c2*1-12-3-4-18(25)21-16(12)9-14(10-20(21)27)8-15(5-6-22)17(11-23)19(26)7-13(2)24;1-3-4-2;;;;;;/h2*3-4,14-15,17,22-23,25H,5-11H2,1-2H3;3-4H2,1-2H3;2*1H2;4*1H
InChIKeyALEZOLPDBAGWMB-UHFFFAOYSA-N
MW855.12 g/mol
LogP5.12
Rot. Bonds19

About butane;bis(8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione);molecular hydrogen;dihydrate

butane;bis(8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione);molecular hydrogen;dihydrate (PubChem CID 158469999) has the molecular formula C46H78O14 and a molecular weight of 855.12 g/mol. Its IUPAC name is butane;bis(8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione);molecular hydrogen;dihydrate.

Molecular Properties

Compound Namebutane;bis(8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione);molecular hydrogen;dihydrate
PubChem CID158469999
Molecular FormulaC46H78O14
Molecular Weight855.12 g/mol
Exact Mass854.54
IUPAC Namebutane;bis(8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione);molecular hydrogen;dihydrate
SMILESCC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)ccc(C)c2C1.CC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)ccc(C)c2C1.CCCC.O.O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/2C21H28O6.C4H10.2H2O.4H2/c2*1-12-3-4-18(25)21-16(12)9-14(10-20(21)27)8-15(5-6-22)17(11-23)19(26)7-13(2)24;1-3-4-2;;;;;;/h2*3-4,14-15,17,22-23,25H,5-11H2,1-2H3;3-4H2,1-2H3;2*1H2;4*1H
InChIKeyALEZOLPDBAGWMB-UHFFFAOYSA-N
XLogP5.12
TPSA286.80 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500855.12
LogP ≤ 55.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;bis(8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione);molecular hydrogen;dihydrate?
The IUPAC name of butane;bis(8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione);molecular hydrogen;dihydrate (CID 158469999) is butane;bis(8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione);molecular hydrogen;dihydrate.
What is the SMILES notation for butane;bis(8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione);molecular hydrogen;dihydrate?
The canonical SMILES for butane;bis(8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione);molecular hydrogen;dihydrate is CC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)ccc(C)c2C1.CC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)ccc(C)c2C1.CCCC.O.O.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of butane;bis(8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione);molecular hydrogen;dihydrate?
The InChIKey is ALEZOLPDBAGWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H28O6.C4H10.2H2O.4H2/c2*1-12-3-4-18(25)21-16(12)9-14(10-20(21)27)8-15(5-6-22)17(11-23)19(26)7-13(2)24;1-3-4-2;;;;;;/h2*3-4,14-15,17,22-23,25H,5-11H2,1-2H3;3-4H2,1-2H3;2*1H2;4*1H.
What are the key properties of butane;bis(8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione);molecular hydrogen;dihydrate?
butane;bis(8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione);molecular hydrogen;dihydrate has a molecular weight of 855.12 g/mol, XLogP of 5.12, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butane;bis(8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione);molecular hydrogen;dihydrate is sourced from PubChem (CID 158469999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).