CID 59149110

C20H37B4O7PS — CID 59149110

IUPAC—
SMILESCC(C)OCC1OC2[B][B]C(C)C(C)[B][B]C3CC(OC(C)C)C(CSP(=O)(O)OC1C2)O3
InChIInChI=1S/C20H37B4O7PS/c1-11(2)27-9-17-16-8-20(29-17)24-22-14(6)13(5)21-23-19-7-15(28-12(3)4)18(30-19)10-33-32(25,26)31-16/h11-20H,7-10H2,1-6H3,(H,25,26)
InChIKeyYJIRSEAZQXCHRD-UHFFFAOYSA-N
MW495.80 g/mol
LogP2.93
Rot. Bonds5

About CID 59149110

CID 59149110 (PubChem CID 59149110) has the molecular formula C20H37B4O7PS and a molecular weight of 495.80 g/mol.

Molecular Properties

Compound NameCID 59149110
PubChem CID59149110
Molecular FormulaC20H37B4O7PS
Molecular Weight495.80 g/mol
Exact Mass496.24
IUPAC Name—
SMILESCC(C)OCC1OC2[B][B]C(C)C(C)[B][B]C3CC(OC(C)C)C(CSP(=O)(O)OC1C2)O3
InChIInChI=1S/C20H37B4O7PS/c1-11(2)27-9-17-16-8-20(29-17)24-22-14(6)13(5)21-23-19-7-15(28-12(3)4)18(30-19)10-33-32(25,26)31-16/h11-20H,7-10H2,1-6H3,(H,25,26)
InChIKeyYJIRSEAZQXCHRD-UHFFFAOYSA-N
XLogP2.93
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.80
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59149110?
The IUPAC name of CID 59149110 (CID 59149110) is not available.
What is the SMILES notation for CID 59149110?
The canonical SMILES for CID 59149110 is CC(C)OCC1OC2[B][B]C(C)C(C)[B][B]C3CC(OC(C)C)C(CSP(=O)(O)OC1C2)O3.
What is the InChIKey of CID 59149110?
The InChIKey is YJIRSEAZQXCHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37B4O7PS/c1-11(2)27-9-17-16-8-20(29-17)24-22-14(6)13(5)21-23-19-7-15(28-12(3)4)18(30-19)10-33-32(25,26)31-16/h11-20H,7-10H2,1-6H3,(H,25,26).
What are the key properties of CID 59149110?
CID 59149110 has a molecular weight of 495.80 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59149110 is sourced from PubChem (CID 59149110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).