CID 164975404

C17H31BO4P+ — CID 164975404

IUPAC—
SMILES[B][C@@H]1O[C@H](C(C)C)[C@H](C[P+](=O)CC[C@H]2O[C@@H](C)C(C)[C@H]2O)C1C
InChIInChI=1S/C17H31BO4P/c1-9(2)16-13(11(4)17(18)22-16)8-23(20)7-6-14-15(19)10(3)12(5)21-14/h9-17,19H,6-8H2,1-5H3/q+1/t10?,11?,12-,13+,14+,15+,16+,17+/m0/s1
InChIKeyVUJMGKPLSQUTRA-ABSIIQMZSA-N
MW341.22 g/mol
LogP2.79
Rot. Bonds6

About CID 164975404

CID 164975404 (PubChem CID 164975404) has the molecular formula C17H31BO4P+ and a molecular weight of 341.22 g/mol.

Molecular Properties

Compound NameCID 164975404
PubChem CID164975404
Molecular FormulaC17H31BO4P+
Molecular Weight341.22 g/mol
Exact Mass341.20
IUPAC Name—
SMILES[B][C@@H]1O[C@H](C(C)C)[C@H](C[P+](=O)CC[C@H]2O[C@@H](C)C(C)[C@H]2O)C1C
InChIInChI=1S/C17H31BO4P/c1-9(2)16-13(11(4)17(18)22-16)8-23(20)7-6-14-15(19)10(3)12(5)21-14/h9-17,19H,6-8H2,1-5H3/q+1/t10?,11?,12-,13+,14+,15+,16+,17+/m0/s1
InChIKeyVUJMGKPLSQUTRA-ABSIIQMZSA-N
XLogP2.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(2R,3S,5S)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4,5-dimethyloxolan-3-ol
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CID 163909475
CID 163909475
(2R,3S,4S,5S)-2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol
CID 122527518
(3R,4R)-2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol
CID 121426281
4,5-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol
CID 122537677
CID 159251594
CID 159251594
CID 160970786
CID 160970786
ethane;2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol
CID 144927729

Frequently Asked Questions

What is the IUPAC name of CID 164975404?
The IUPAC name of CID 164975404 (CID 164975404) is not available.
What is the SMILES notation for CID 164975404?
The canonical SMILES for CID 164975404 is [B][C@@H]1O[C@H](C(C)C)[C@H](C[P+](=O)CC[C@H]2O[C@@H](C)C(C)[C@H]2O)C1C.
What is the InChIKey of CID 164975404?
The InChIKey is VUJMGKPLSQUTRA-ABSIIQMZSA-N. The full InChI is InChI=1S/C17H31BO4P/c1-9(2)16-13(11(4)17(18)22-16)8-23(20)7-6-14-15(19)10(3)12(5)21-14/h9-17,19H,6-8H2,1-5H3/q+1/t10?,11?,12-,13+,14+,15+,16+,17+/m0/s1.
What are the key properties of CID 164975404?
CID 164975404 has a molecular weight of 341.22 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164975404 is sourced from PubChem (CID 164975404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).