CID 160973660

C32H50B2O13S2 — CID 160973660

IUPAC—
SMILESCOC(=O)C=O.[3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)C/C(=C\C(=O)OC)C1=O.[3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)CCC1=O
InChIInChI=1S/C16H24BO6S.C13H22BO4S.C3H4O3/c1-6-7-12-8-11(9-13(18)20-4)14(19)16(21-5,23-12)15(2,3)10-22-24-17;1-5-6-10-7-8-11(15)13(16-4,18-10)12(2,3)9-17-19-14;1-6-3(5)2-4/h6,9,12,17H,1,7-8,10H2,2-5H3;5,10,14H,1,6-9H2,2-4H3;2H,1H3/b11-9+;;/t12-,16-;10-,13-;/m11./s1/i17T;14T;
InChIKeyOKTISEYJFBZIDM-IBUZFOIVSA-N
MW732.51 g/mol
LogP3.39
Rot. Bonds18

About CID 160973660

CID 160973660 (PubChem CID 160973660) has the molecular formula C32H50B2O13S2 and a molecular weight of 732.51 g/mol.

Molecular Properties

Compound NameCID 160973660
PubChem CID160973660
Molecular FormulaC32H50B2O13S2
Molecular Weight732.51 g/mol
Exact Mass732.30
IUPAC Name—
SMILESCOC(=O)C=O.[3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)C/C(=C\C(=O)OC)C1=O.[3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)CCC1=O
InChIInChI=1S/C16H24BO6S.C13H22BO4S.C3H4O3/c1-6-7-12-8-11(9-13(18)20-4)14(19)16(21-5,23-12)15(2,3)10-22-24-17;1-5-6-10-7-8-11(15)13(16-4,18-10)12(2,3)9-17-19-14;1-6-3(5)2-4/h6,9,12,17H,1,7-8,10H2,2-5H3;5,10,14H,1,6-9H2,2-4H3;2H,1H3/b11-9+;;/t12-,16-;10-,13-;/m11./s1/i17T;14T;
InChIKeyOKTISEYJFBZIDM-IBUZFOIVSA-N
XLogP3.39
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.51
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160973660?
The IUPAC name of CID 160973660 (CID 160973660) is not available.
What is the SMILES notation for CID 160973660?
The canonical SMILES for CID 160973660 is COC(=O)C=O.[3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)C/C(=C\C(=O)OC)C1=O.[3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)CCC1=O.
What is the InChIKey of CID 160973660?
The InChIKey is OKTISEYJFBZIDM-IBUZFOIVSA-N. The full InChI is InChI=1S/C16H24BO6S.C13H22BO4S.C3H4O3/c1-6-7-12-8-11(9-13(18)20-4)14(19)16(21-5,23-12)15(2,3)10-22-24-17;1-5-6-10-7-8-11(15)13(16-4,18-10)12(2,3)9-17-19-14;1-6-3(5)2-4/h6,9,12,17H,1,7-8,10H2,2-5H3;5,10,14H,1,6-9H2,2-4H3;2H,1H3/b11-9+;;/t12-,16-;10-,13-;/m11./s1/i17T;14T;.
What are the key properties of CID 160973660?
CID 160973660 has a molecular weight of 732.51 g/mol, XLogP of 3.39, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160973660 is sourced from PubChem (CID 160973660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).