tris((2R)-4-(3,5-dihydroxyhexanoyl)-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one);hydride

C39H64N3O15- — CID 156581826

IUPACtris((2R)-4-(3,5-dihydroxyhexanoyl)-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one);hydride
SMILESCC(O)CC(O)CC(=O)C1=C(O)[C@@H](C(C)C)NC1=O.CC(O)CC(O)CC(=O)C1=C(O)[C@@H](C(C)C)NC1=O.CC(O)CC(O)CC(=O)C1=C(O)[C@@H](C(C)C)NC1=O.[H-]
InChIInChI=1S/3C13H21NO5.H/c3*1-6(2)11-12(18)10(13(19)14-11)9(17)5-8(16)4-7(3)15;/h3*6-8,11,15-16,18H,4-5H2,1-3H3,(H,14,19);/q;;;-1/t3*7?,8?,11-;/m111./s1
InChIKeyDJIPPYLAGXYCMC-WGRBMNSESA-N
MW814.95 g/mol
LogP0.24
Rot. Bonds18

About tris((2R)-4-(3,5-dihydroxyhexanoyl)-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one);hydride

tris((2R)-4-(3,5-dihydroxyhexanoyl)-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one);hydride (PubChem CID 156581826) has the molecular formula C39H64N3O15- and a molecular weight of 814.95 g/mol. Its IUPAC name is tris((2R)-4-(3,5-dihydroxyhexanoyl)-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one);hydride.

Molecular Properties

Compound Nametris((2R)-4-(3,5-dihydroxyhexanoyl)-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one);hydride
PubChem CID156581826
Molecular FormulaC39H64N3O15-
Molecular Weight814.95 g/mol
Exact Mass814.43
IUPAC Nametris((2R)-4-(3,5-dihydroxyhexanoyl)-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one);hydride
SMILESCC(O)CC(O)CC(=O)C1=C(O)[C@@H](C(C)C)NC1=O.CC(O)CC(O)CC(=O)C1=C(O)[C@@H](C(C)C)NC1=O.CC(O)CC(O)CC(=O)C1=C(O)[C@@H](C(C)C)NC1=O.[H-]
InChIInChI=1S/3C13H21NO5.H/c3*1-6(2)11-12(18)10(13(19)14-11)9(17)5-8(16)4-7(3)15;/h3*6-8,11,15-16,18H,4-5H2,1-3H3,(H,14,19);/q;;;-1/t3*7?,8?,11-;/m111./s1
InChIKeyDJIPPYLAGXYCMC-WGRBMNSESA-N
XLogP0.24
TPSA320.58 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.95
LogP ≤ 50.24
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris((2R)-4-(3,5-dihydroxyhexanoyl)-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one);hydride?
The IUPAC name of tris((2R)-4-(3,5-dihydroxyhexanoyl)-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one);hydride (CID 156581826) is tris((2R)-4-(3,5-dihydroxyhexanoyl)-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one);hydride.
What is the SMILES notation for tris((2R)-4-(3,5-dihydroxyhexanoyl)-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one);hydride?
The canonical SMILES for tris((2R)-4-(3,5-dihydroxyhexanoyl)-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one);hydride is CC(O)CC(O)CC(=O)C1=C(O)[C@@H](C(C)C)NC1=O.CC(O)CC(O)CC(=O)C1=C(O)[C@@H](C(C)C)NC1=O.CC(O)CC(O)CC(=O)C1=C(O)[C@@H](C(C)C)NC1=O.[H-].
What is the InChIKey of tris((2R)-4-(3,5-dihydroxyhexanoyl)-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one);hydride?
The InChIKey is DJIPPYLAGXYCMC-WGRBMNSESA-N. The full InChI is InChI=1S/3C13H21NO5.H/c3*1-6(2)11-12(18)10(13(19)14-11)9(17)5-8(16)4-7(3)15;/h3*6-8,11,15-16,18H,4-5H2,1-3H3,(H,14,19);/q;;;-1/t3*7?,8?,11-;/m111./s1.
What are the key properties of tris((2R)-4-(3,5-dihydroxyhexanoyl)-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one);hydride?
tris((2R)-4-(3,5-dihydroxyhexanoyl)-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one);hydride has a molecular weight of 814.95 g/mol, XLogP of 0.24, 18 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris((2R)-4-(3,5-dihydroxyhexanoyl)-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one);hydride is sourced from PubChem (CID 156581826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).