CID 155635395

C9H15BO7P- — CID 155635395

IUPAC—
SMILES[B][C@@H]1O[C@]2(COC)C(OP(=O)([O-])OC)[C@@H]1O[C@H]2C
InChIInChI=1S/C9H16BO7P/c1-5-9(4-13-2)7(17-18(11,12)14-3)6(15-5)8(10)16-9/h5-8H,4H2,1-3H3,(H,11,12)/p-1/t5-,6-,7?,8+,9-/m0/s1
InChIKeyJJXDADCJKQYYRO-USMYBEHESA-M
MW277.00 g/mol
LogP-0.82
Rot. Bonds5

About CID 155635395

CID 155635395 (PubChem CID 155635395) has the molecular formula C9H15BO7P- and a molecular weight of 277.00 g/mol.

Molecular Properties

Compound NameCID 155635395
PubChem CID155635395
Molecular FormulaC9H15BO7P-
Molecular Weight277.00 g/mol
Exact Mass277.07
IUPAC Name—
SMILES[B][C@@H]1O[C@]2(COC)C(OP(=O)([O-])OC)[C@@H]1O[C@H]2C
InChIInChI=1S/C9H16BO7P/c1-5-9(4-13-2)7(17-18(11,12)14-3)6(15-5)8(10)16-9/h5-8H,4H2,1-3H3,(H,11,12)/p-1/t5-,6-,7?,8+,9-/m0/s1
InChIKeyJJXDADCJKQYYRO-USMYBEHESA-M
XLogP-0.82
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.00
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
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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Related Compounds

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CID 159070076
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CID 58800912
CID 58800912
[(2R)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate
CID 153458816
[(2R,3S)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate
CID 140824432
phosphanium dimethyl phosphate
CID 118555188
barium(2+);bis(dimethyl phosphate)
CID 3835926
CID 59297477
CID 59297477
calcium [(2R,3S)-3-methyloxiran-2-yl] phosphate
CID 141287267
CID 153035258
CID 153035258

Frequently Asked Questions

What is the IUPAC name of CID 155635395?
The IUPAC name of CID 155635395 (CID 155635395) is not available.
What is the SMILES notation for CID 155635395?
The canonical SMILES for CID 155635395 is [B][C@@H]1O[C@]2(COC)C(OP(=O)([O-])OC)[C@@H]1O[C@H]2C.
What is the InChIKey of CID 155635395?
The InChIKey is JJXDADCJKQYYRO-USMYBEHESA-M. The full InChI is InChI=1S/C9H16BO7P/c1-5-9(4-13-2)7(17-18(11,12)14-3)6(15-5)8(10)16-9/h5-8H,4H2,1-3H3,(H,11,12)/p-1/t5-,6-,7?,8+,9-/m0/s1.
What are the key properties of CID 155635395?
CID 155635395 has a molecular weight of 277.00 g/mol, XLogP of -0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155635395 is sourced from PubChem (CID 155635395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).