CID 158648791

C13H26BO9 — CID 158648791

IUPAC—
SMILESCC.COC(=O)C[C@H](O)C(=O)OC.COC(=O)C[C@H](O)CO.[B]
InChIInChI=1S/C6H10O5.C5H10O4.C2H6.B/c1-10-5(8)3-4(7)6(9)11-2;1-9-5(8)2-4(7)3-6;1-2;/h4,7H,3H2,1-2H3;4,6-7H,2-3H2,1H3;1-2H3;/t2*4-;;/m00../s1
InChIKeyZXMIHKRECWUYMC-UCQVOLLVSA-N
MW337.15 g/mol
LogP-1.37
Rot. Bonds6

About CID 158648791

CID 158648791 (PubChem CID 158648791) has the molecular formula C13H26BO9 and a molecular weight of 337.15 g/mol.

Molecular Properties

Compound NameCID 158648791
PubChem CID158648791
Molecular FormulaC13H26BO9
Molecular Weight337.15 g/mol
Exact Mass337.17
IUPAC Name—
SMILESCC.COC(=O)C[C@H](O)C(=O)OC.COC(=O)C[C@H](O)CO.[B]
InChIInChI=1S/C6H10O5.C5H10O4.C2H6.B/c1-10-5(8)3-4(7)6(9)11-2;1-9-5(8)2-4(7)3-6;1-2;/h4,7H,3H2,1-2H3;4,6-7H,2-3H2,1H3;1-2H3;/t2*4-;;/m00../s1
InChIKeyZXMIHKRECWUYMC-UCQVOLLVSA-N
XLogP-1.37
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.15
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methanol;methyl 2,3-dihydroxypropanoate
CID 174804143
hydroxymethyl 3,4-dihydroxybutanoate
CID 174572544
methyl 5-amino-3-hydroxypentanoate
CID 71369778
dimethyl (2R,3S)-2,3-dihydroxypentanedioate
CID 10943312
dimethyl (2S,3R)-2,3-dihydroxypentanedioate
CID 132966642
methyl (3R)-3-hydroxy-5-methylhexanoate
CID 10920813
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl 3-amino-3-hydroxypropanoate;hydrochloride
CID 87417987
methyl (3S)-3-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654765
trimethyl 1-hydroxypropane-1,2,3-tricarboxylate
CID 523522
dimethyl 2-phosphanylbutanedioate
CID 57266092
methyl 4-bromo-2-hydroxybutanoate
CID 19019154

Frequently Asked Questions

What is the IUPAC name of CID 158648791?
The IUPAC name of CID 158648791 (CID 158648791) is not available.
What is the SMILES notation for CID 158648791?
The canonical SMILES for CID 158648791 is CC.COC(=O)C[C@H](O)C(=O)OC.COC(=O)C[C@H](O)CO.[B].
What is the InChIKey of CID 158648791?
The InChIKey is ZXMIHKRECWUYMC-UCQVOLLVSA-N. The full InChI is InChI=1S/C6H10O5.C5H10O4.C2H6.B/c1-10-5(8)3-4(7)6(9)11-2;1-9-5(8)2-4(7)3-6;1-2;/h4,7H,3H2,1-2H3;4,6-7H,2-3H2,1H3;1-2H3;/t2*4-;;/m00../s1.
What are the key properties of CID 158648791?
CID 158648791 has a molecular weight of 337.15 g/mol, XLogP of -1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158648791 is sourced from PubChem (CID 158648791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).