CID 162194034

C12H23BNO5P — CID 162194034

IUPAC—
SMILES[B][C@@H]1O[C@@]2(COC(C)C)COC1[C@H]2NP(=O)(O)C(C)C
InChIInChI=1S/C12H23BNO5P/c1-7(2)17-5-12-6-18-9(11(13)19-12)10(12)14-20(15,16)8(3)4/h7-11H,5-6H2,1-4H3,(H2,14,15,16)/t9?,10-,11-,12+/m1/s1
InChIKeyFEOCDUWFFQVKTB-RDFFEMEHSA-N
MW303.10 g/mol
LogP0.63
Rot. Bonds6

About CID 162194034

CID 162194034 (PubChem CID 162194034) has the molecular formula C12H23BNO5P and a molecular weight of 303.10 g/mol.

Molecular Properties

Compound NameCID 162194034
PubChem CID162194034
Molecular FormulaC12H23BNO5P
Molecular Weight303.10 g/mol
Exact Mass303.14
IUPAC Name—
SMILES[B][C@@H]1O[C@@]2(COC(C)C)COC1[C@H]2NP(=O)(O)C(C)C
InChIInChI=1S/C12H23BNO5P/c1-7(2)17-5-12-6-18-9(11(13)19-12)10(12)14-20(15,16)8(3)4/h7-11H,5-6H2,1-4H3,(H2,14,15,16)/t9?,10-,11-,12+/m1/s1
InChIKeyFEOCDUWFFQVKTB-RDFFEMEHSA-N
XLogP0.63
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.10
LogP ≤ 50.63
H-Bond Donors ≤ 52
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

[(3R,7S)-7-[hydroxy-[[(3R,7S)-3-methyl-7-propan-2-yloxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphoryl]oxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(3R,7S)-3-methyl-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate
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[(5R,7S,8R)-3-methyl-7-propan-2-yl-5-(propan-2-yloxymethyl)-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-propan-2-ylphosphinic acid
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N-[(2R,3R,4R)-2,3-dihydroxy-1-(propan-2-yloxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
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2-[7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]phenol
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CID 88900507
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CID 20675291
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Frequently Asked Questions

What is the IUPAC name of CID 162194034?
The IUPAC name of CID 162194034 (CID 162194034) is not available.
What is the SMILES notation for CID 162194034?
The canonical SMILES for CID 162194034 is [B][C@@H]1O[C@@]2(COC(C)C)COC1[C@H]2NP(=O)(O)C(C)C.
What is the InChIKey of CID 162194034?
The InChIKey is FEOCDUWFFQVKTB-RDFFEMEHSA-N. The full InChI is InChI=1S/C12H23BNO5P/c1-7(2)17-5-12-6-18-9(11(13)19-12)10(12)14-20(15,16)8(3)4/h7-11H,5-6H2,1-4H3,(H2,14,15,16)/t9?,10-,11-,12+/m1/s1.
What are the key properties of CID 162194034?
CID 162194034 has a molecular weight of 303.10 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162194034 is sourced from PubChem (CID 162194034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).