CID 58618830

C20H29BNO6Sn — CID 58618830

IUPAC—
SMILES[B]C(=O)Oc1cc(CC(NC(=O)OC(C)(C)C)C(=O)OCC)c([Sn](C)C)cc1C
InChIInChI=1S/C18H23BNO6.2CH3.Sn/c1-6-24-15(21)13(20-17(23)26-18(3,4)5)9-12-8-7-11(2)14(10-12)25-16(19)22;;;/h7,10,13H,6,9H2,1-5H3,(H,20,23);2*1H3;
InChIKeyXVKIJSNXPWNVGP-UHFFFAOYSA-N
MW508.98 g/mol
LogP2.62
Rot. Bonds7

About CID 58618830

CID 58618830 (PubChem CID 58618830) has the molecular formula C20H29BNO6Sn and a molecular weight of 508.98 g/mol.

Molecular Properties

Compound NameCID 58618830
PubChem CID58618830
Molecular FormulaC20H29BNO6Sn
Molecular Weight508.98 g/mol
Exact Mass510.11
IUPAC Name—
SMILES[B]C(=O)Oc1cc(CC(NC(=O)OC(C)(C)C)C(=O)OCC)c([Sn](C)C)cc1C
InChIInChI=1S/C18H23BNO6.2CH3.Sn/c1-6-24-15(21)13(20-17(23)26-18(3,4)5)9-12-8-7-11(2)14(10-12)25-16(19)22;;;/h7,10,13H,6,9H2,1-5H3,(H,20,23);2*1H3;
InChIKeyXVKIJSNXPWNVGP-UHFFFAOYSA-N
XLogP2.62
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.98
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58618830?
The IUPAC name of CID 58618830 (CID 58618830) is not available.
What is the SMILES notation for CID 58618830?
The canonical SMILES for CID 58618830 is [B]C(=O)Oc1cc(CC(NC(=O)OC(C)(C)C)C(=O)OCC)c([Sn](C)C)cc1C.
What is the InChIKey of CID 58618830?
The InChIKey is XVKIJSNXPWNVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BNO6.2CH3.Sn/c1-6-24-15(21)13(20-17(23)26-18(3,4)5)9-12-8-7-11(2)14(10-12)25-16(19)22;;;/h7,10,13H,6,9H2,1-5H3,(H,20,23);2*1H3;.
What are the key properties of CID 58618830?
CID 58618830 has a molecular weight of 508.98 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58618830 is sourced from PubChem (CID 58618830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).