CID 158851641

C20H33BN2NaO6 — CID 158851641

IUPAC—
SMILESCOC(=O)C1C(=O)C[C@H]2CCC1N2C.COC(=O)C1C(O)C[C@H]2CCC1N2C.[B].[H-].[Na+]
InChIInChI=1S/C10H17NO3.C10H15NO3.B.Na.H/c2*1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2;;;/h6-9,12H,3-5H2,1-2H3;6-7,9H,3-5H2,1-2H3;;;/q;;;+1;-1/t6-,7?,8?,9?;6-,7?,9?;;;/m11.../s1
InChIKeyQWANASBEAQYWJY-BPDISVOCSA-N
MW431.29 g/mol
LogP-3.05
Rot. Bonds2

About CID 158851641

CID 158851641 (PubChem CID 158851641) has the molecular formula C20H33BN2NaO6 and a molecular weight of 431.29 g/mol.

Molecular Properties

Compound NameCID 158851641
PubChem CID158851641
Molecular FormulaC20H33BN2NaO6
Molecular Weight431.29 g/mol
Exact Mass431.23
IUPAC Name—
SMILESCOC(=O)C1C(=O)C[C@H]2CCC1N2C.COC(=O)C1C(O)C[C@H]2CCC1N2C.[B].[H-].[Na+]
InChIInChI=1S/C10H17NO3.C10H15NO3.B.Na.H/c2*1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2;;;/h6-9,12H,3-5H2,1-2H3;6-7,9H,3-5H2,1-2H3;;;/q;;;+1;-1/t6-,7?,8?,9?;6-,7?,9?;;;/m11.../s1
InChIKeyQWANASBEAQYWJY-BPDISVOCSA-N
XLogP-3.05
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 5-3.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158851641?
The IUPAC name of CID 158851641 (CID 158851641) is not available.
What is the SMILES notation for CID 158851641?
The canonical SMILES for CID 158851641 is COC(=O)C1C(=O)C[C@H]2CCC1N2C.COC(=O)C1C(O)C[C@H]2CCC1N2C.[B].[H-].[Na+].
What is the InChIKey of CID 158851641?
The InChIKey is QWANASBEAQYWJY-BPDISVOCSA-N. The full InChI is InChI=1S/C10H17NO3.C10H15NO3.B.Na.H/c2*1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2;;;/h6-9,12H,3-5H2,1-2H3;6-7,9H,3-5H2,1-2H3;;;/q;;;+1;-1/t6-,7?,8?,9?;6-,7?,9?;;;/m11.../s1.
What are the key properties of CID 158851641?
CID 158851641 has a molecular weight of 431.29 g/mol, XLogP of -3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158851641 is sourced from PubChem (CID 158851641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).