CID 89173175

C12H22BIO3PS — CID 89173175

IUPAC—
SMILESC/C(=C\I)[C@@H]1O[C@H](CCO[B]PS)[C@H](C)[C@H](O)[C@H]1C
InChIInChI=1S/C12H22BIO3PS/c1-7(6-14)12-9(3)11(15)8(2)10(17-12)4-5-16-13-18-19/h6,8-12,15,18-19H,4-5H2,1-3H3/b7-6+/t8-,9+,10+,11-,12-/m0/s1
InChIKeyGLFHCVSJIVHKBM-JVKITGQFSA-N
MW415.06 g/mol
LogP3.19
Rot. Bonds6

About CID 89173175

CID 89173175 (PubChem CID 89173175) has the molecular formula C12H22BIO3PS and a molecular weight of 415.06 g/mol.

Molecular Properties

Compound NameCID 89173175
PubChem CID89173175
Molecular FormulaC12H22BIO3PS
Molecular Weight415.06 g/mol
Exact Mass415.02
IUPAC Name—
SMILESC/C(=C\I)[C@@H]1O[C@H](CCO[B]PS)[C@H](C)[C@H](O)[C@H]1C
InChIInChI=1S/C12H22BIO3PS/c1-7(6-14)12-9(3)11(15)8(2)10(17-12)4-5-16-13-18-19/h6,8-12,15,18-19H,4-5H2,1-3H3/b7-6+/t8-,9+,10+,11-,12-/m0/s1
InChIKeyGLFHCVSJIVHKBM-JVKITGQFSA-N
XLogP3.19
TPSA38.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.06
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89173175?
The IUPAC name of CID 89173175 (CID 89173175) is not available.
What is the SMILES notation for CID 89173175?
The canonical SMILES for CID 89173175 is C/C(=C\I)[C@@H]1O[C@H](CCO[B]PS)[C@H](C)[C@H](O)[C@H]1C.
What is the InChIKey of CID 89173175?
The InChIKey is GLFHCVSJIVHKBM-JVKITGQFSA-N. The full InChI is InChI=1S/C12H22BIO3PS/c1-7(6-14)12-9(3)11(15)8(2)10(17-12)4-5-16-13-18-19/h6,8-12,15,18-19H,4-5H2,1-3H3/b7-6+/t8-,9+,10+,11-,12-/m0/s1.
What are the key properties of CID 89173175?
CID 89173175 has a molecular weight of 415.06 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89173175 is sourced from PubChem (CID 89173175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).