CID 164973442

C11H21BO4PY- — CID 164973442

IUPAC—
SMILESC=[PH](C)[O-].[B]C1OC([CH2-])C2OC(C)(C)OC12.[CH3+].[Y]
InChIInChI=1S/C8H12BO3.C2H6OP.CH3.Y/c1-4-5-6(7(9)10-4)12-8(2,3)11-5;1-4(2)3;;/h4-7H,1H2,2-3H3;4H,1H2,2H3;1H3;/q2*-1;+1;
InChIKeyLCZMHKIBAFXZHE-UHFFFAOYSA-N
MW347.98 g/mol
LogP0.22
Rot. Bonds

About CID 164973442

CID 164973442 (PubChem CID 164973442) has the molecular formula C11H21BO4PY- and a molecular weight of 347.98 g/mol.

Molecular Properties

Compound NameCID 164973442
PubChem CID164973442
Molecular FormulaC11H21BO4PY-
Molecular Weight347.98 g/mol
Exact Mass348.03
IUPAC Name—
SMILESC=[PH](C)[O-].[B]C1OC([CH2-])C2OC(C)(C)OC12.[CH3+].[Y]
InChIInChI=1S/C8H12BO3.C2H6OP.CH3.Y/c1-4-5-6(7(9)10-4)12-8(2,3)11-5;1-4(2)3;;/h4-7H,1H2,2-3H3;4H,1H2,2H3;1H3;/q2*-1;+1;
InChIKeyLCZMHKIBAFXZHE-UHFFFAOYSA-N
XLogP0.22
TPSA50.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.98
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 158264893
CID 158264893
(1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane
CID 11413812
(3aR,4R,6S)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59042827
(3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
CID 54528686
(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11885600
(1R,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11885604
(1R,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbaldehyde
CID 11242348
(1S,2R,6R,8R,9S)-8-[(1E)-buta-1,3-dienyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 132564276
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 163285082
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine
CID 134275052
(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
CID 51062769
(1S,7R,11R,12R)-9,9,14,14-tetramethyl-3,5,8,10,13,15-hexaoxatetracyclo[10.3.0.02,6.07,11]pentadecane-4-thione
CID 138972120

Frequently Asked Questions

What is the IUPAC name of CID 164973442?
The IUPAC name of CID 164973442 (CID 164973442) is not available.
What is the SMILES notation for CID 164973442?
The canonical SMILES for CID 164973442 is C=[PH](C)[O-].[B]C1OC([CH2-])C2OC(C)(C)OC12.[CH3+].[Y].
What is the InChIKey of CID 164973442?
The InChIKey is LCZMHKIBAFXZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BO3.C2H6OP.CH3.Y/c1-4-5-6(7(9)10-4)12-8(2,3)11-5;1-4(2)3;;/h4-7H,1H2,2-3H3;4H,1H2,2H3;1H3;/q2*-1;+1;.
What are the key properties of CID 164973442?
CID 164973442 has a molecular weight of 347.98 g/mol, XLogP of 0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164973442 is sourced from PubChem (CID 164973442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).