CID 158305200

C35H46B2O13 — CID 158305200

IUPAC—
SMILESC.CC(C)(C)OC(=O)c1ccccc1O.CCOC(=O)/C=C/C(=O)O.CCOC(=O)/C=C/C(=O)Oc1ccccc1C(=O)OC(C)(C)C.[B][B]
InChIInChI=1S/C17H20O6.C11H14O3.C6H8O4.CH4.B2/c1-5-21-14(18)10-11-15(19)22-13-9-7-6-8-12(13)16(20)23-17(2,3)4;1-11(2,3)14-10(13)8-6-4-5-7-9(8)12;1-2-10-6(9)4-3-5(7)8;;1-2/h6-11H,5H2,1-4H3;4-7,12H,1-3H3;3-4H,2H2,1H3,(H,7,8);1H4;/b11-10+;;4-3+;;
InChIKeyTWUIONHSJJIBRT-UZPFXGLUSA-N
MW696.36 g/mol
LogP5.08
Rot. Bonds9

About CID 158305200

CID 158305200 (PubChem CID 158305200) has the molecular formula C35H46B2O13 and a molecular weight of 696.36 g/mol.

Molecular Properties

Compound NameCID 158305200
PubChem CID158305200
Molecular FormulaC35H46B2O13
Molecular Weight696.36 g/mol
Exact Mass696.31
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)c1ccccc1O.CCOC(=O)/C=C/C(=O)O.CCOC(=O)/C=C/C(=O)Oc1ccccc1C(=O)OC(C)(C)C.[B][B]
InChIInChI=1S/C17H20O6.C11H14O3.C6H8O4.CH4.B2/c1-5-21-14(18)10-11-15(19)22-13-9-7-6-8-12(13)16(20)23-17(2,3)4;1-11(2,3)14-10(13)8-6-4-5-7-9(8)12;1-2-10-6(9)4-3-5(7)8;;1-2/h6-11H,5H2,1-4H3;4-7,12H,1-3H3;3-4H,2H2,1H3,(H,7,8);1H4;/b11-10+;;4-3+;;
InChIKeyTWUIONHSJJIBRT-UZPFXGLUSA-N
XLogP5.08
TPSA189.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.36
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158305200?
The IUPAC name of CID 158305200 (CID 158305200) is not available.
What is the SMILES notation for CID 158305200?
The canonical SMILES for CID 158305200 is C.CC(C)(C)OC(=O)c1ccccc1O.CCOC(=O)/C=C/C(=O)O.CCOC(=O)/C=C/C(=O)Oc1ccccc1C(=O)OC(C)(C)C.[B][B].
What is the InChIKey of CID 158305200?
The InChIKey is TWUIONHSJJIBRT-UZPFXGLUSA-N. The full InChI is InChI=1S/C17H20O6.C11H14O3.C6H8O4.CH4.B2/c1-5-21-14(18)10-11-15(19)22-13-9-7-6-8-12(13)16(20)23-17(2,3)4;1-11(2,3)14-10(13)8-6-4-5-7-9(8)12;1-2-10-6(9)4-3-5(7)8;;1-2/h6-11H,5H2,1-4H3;4-7,12H,1-3H3;3-4H,2H2,1H3,(H,7,8);1H4;/b11-10+;;4-3+;;.
What are the key properties of CID 158305200?
CID 158305200 has a molecular weight of 696.36 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158305200 is sourced from PubChem (CID 158305200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).