CID 159059299

C64H80BI2LiO34PbSi — CID 159059299

IUPAC—
SMILESCC(=O)O[C@@H]1CO[C@H](COC(=O)c2ccccc2)O1.CC(=O)O[Pb](OC(C)=O)(OC(C)=O)OC(C)=O.COC(=O)[C@@H]1CO[C@H](COC(=O)c2ccccc2)O1.C[Si](C)(C)I.O=C(OC[C@H]1OCC(I)O1)c1ccccc1.O=C(OC[C@H]1OC[C@@H](C(=O)O)O1)c1ccccc1.[B][C@@H]1CO[C@H](CO)O1.[Li+].[OH-]
InChIInChI=1S/2C13H14O6.C12H12O6.C11H11IO4.C4H7BO3.C3H9ISi.4C2H4O2.Li.H2O.Pb/c1-16-13(15)10-7-17-11(19-10)8-18-12(14)9-5-3-2-4-6-9;1-9(14)18-12-8-16-11(19-12)7-17-13(15)10-5-3-2-4-6-10;13-11(14)9-6-16-10(18-9)7-17-12(15)8-4-2-1-3-5-8;12-9-6-14-10(16-9)7-15-11(13)8-4-2-1-3-5-8;5-3-2-7-4(1-6)8-3;1-5(2,3)4;4*1-2(3)4;;;/h2-6,10-11H,7-8H2,1H3;2-6,11-12H,7-8H2,1H3;1-5,9-10H,6-7H2,(H,13,14);1-5,9-10H,6-7H2;3-4,6H,1-2H2;1-3H3;4*1H3,(H,3,4);;1H2;/q;;;;;;;;;;+1;;+4/p-5/t10-,11-;11-,12-;9-,10-;9?,10-;3-,4-;;;;;;;;/m00000......../s1
InChIKeyMUBDFPWVTPGCDQ-OPARFQGPSA-I
MW1900.16 g/mol
LogP2.11
Rot. Bonds20

About CID 159059299

CID 159059299 (PubChem CID 159059299) has the molecular formula C64H80BI2LiO34PbSi and a molecular weight of 1900.16 g/mol.

Molecular Properties

Compound NameCID 159059299
PubChem CID159059299
Molecular FormulaC64H80BI2LiO34PbSi
Molecular Weight1900.16 g/mol
Exact Mass1900.24
IUPAC Name—
SMILESCC(=O)O[C@@H]1CO[C@H](COC(=O)c2ccccc2)O1.CC(=O)O[Pb](OC(C)=O)(OC(C)=O)OC(C)=O.COC(=O)[C@@H]1CO[C@H](COC(=O)c2ccccc2)O1.C[Si](C)(C)I.O=C(OC[C@H]1OCC(I)O1)c1ccccc1.O=C(OC[C@H]1OC[C@@H](C(=O)O)O1)c1ccccc1.[B][C@@H]1CO[C@H](CO)O1.[Li+].[OH-]
InChIInChI=1S/2C13H14O6.C12H12O6.C11H11IO4.C4H7BO3.C3H9ISi.4C2H4O2.Li.H2O.Pb/c1-16-13(15)10-7-17-11(19-10)8-18-12(14)9-5-3-2-4-6-9;1-9(14)18-12-8-16-11(19-12)7-17-13(15)10-5-3-2-4-6-10;13-11(14)9-6-16-10(18-9)7-17-12(15)8-4-2-1-3-5-8;12-9-6-14-10(16-9)7-15-11(13)8-4-2-1-3-5-8;5-3-2-7-4(1-6)8-3;1-5(2,3)4;4*1-2(3)4;;;/h2-6,10-11H,7-8H2,1H3;2-6,11-12H,7-8H2,1H3;1-5,9-10H,6-7H2,(H,13,14);1-5,9-10H,6-7H2;3-4,6H,1-2H2;1-3H3;4*1H3,(H,3,4);;1H2;/q;;;;;;;;;;+1;;+4/p-5/t10-,11-;11-,12-;9-,10-;9?,10-;3-,4-;;;;;;;;/m00000......../s1
InChIKeyMUBDFPWVTPGCDQ-OPARFQGPSA-I
XLogP2.11
TPSA442.83 Ų
H-Bond Donors2
H-Bond Acceptors33
Rotatable Bonds20
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001900.16
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Related Compounds

CID 22960900
CID 22960900
[4-(4-acetamido-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;4-amino-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;2-(benzoyloxymethyl)-1,3-dioxolane-4-carboxylic acid;[2-(benzoyloxymethyl)-1,3-dioxolan-4-yl] 3-chlorobenzoate;[2-(chloromethyl)-1,3-dioxolan-4-yl]methanol;[4-(hydroxymethyl)-1,3-dioxolan-2-yl]methyl benzoate;methane
CID 162011473
methyl (4R)-2-(1-amino-2-benzoyloxyethyl)-1,3-dioxolane-4-carboxylate
CID 147689277
[(2S)-4-acetyloxy-1,3-dioxolan-2-yl]methyl acetate
CID 118903241
(4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate
CID 167200917
[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 71776144
(2S,4R)-2-(hydroxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 177185447
2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid
CID 67215314
(4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 177185442
(4-butan-2-yl-1,3-dioxolan-2-yl)methyl benzoate;(4-ethyl-1,3-dioxolan-2-yl)methyl benzoate
CID 91069954
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912

Frequently Asked Questions

What is the IUPAC name of CID 159059299?
The IUPAC name of CID 159059299 (CID 159059299) is not available.
What is the SMILES notation for CID 159059299?
The canonical SMILES for CID 159059299 is CC(=O)O[C@@H]1CO[C@H](COC(=O)c2ccccc2)O1.CC(=O)O[Pb](OC(C)=O)(OC(C)=O)OC(C)=O.COC(=O)[C@@H]1CO[C@H](COC(=O)c2ccccc2)O1.C[Si](C)(C)I.O=C(OC[C@H]1OCC(I)O1)c1ccccc1.O=C(OC[C@H]1OC[C@@H](C(=O)O)O1)c1ccccc1.[B][C@@H]1CO[C@H](CO)O1.[Li+].[OH-].
What is the InChIKey of CID 159059299?
The InChIKey is MUBDFPWVTPGCDQ-OPARFQGPSA-I. The full InChI is InChI=1S/2C13H14O6.C12H12O6.C11H11IO4.C4H7BO3.C3H9ISi.4C2H4O2.Li.H2O.Pb/c1-16-13(15)10-7-17-11(19-10)8-18-12(14)9-5-3-2-4-6-9;1-9(14)18-12-8-16-11(19-12)7-17-13(15)10-5-3-2-4-6-10;13-11(14)9-6-16-10(18-9)7-17-12(15)8-4-2-1-3-5-8;12-9-6-14-10(16-9)7-15-11(13)8-4-2-1-3-5-8;5-3-2-7-4(1-6)8-3;1-5(2,3)4;4*1-2(3)4;;;/h2-6,10-11H,7-8H2,1H3;2-6,11-12H,7-8H2,1H3;1-5,9-10H,6-7H2,(H,13,14);1-5,9-10H,6-7H2;3-4,6H,1-2H2;1-3H3;4*1H3,(H,3,4);;1H2;/q;;;;;;;;;;+1;;+4/p-5/t10-,11-;11-,12-;9-,10-;9?,10-;3-,4-;;;;;;;;/m00000......../s1.
What are the key properties of CID 159059299?
CID 159059299 has a molecular weight of 1900.16 g/mol, XLogP of 2.11, 20 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159059299 is sourced from PubChem (CID 159059299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).