CID 157153816

C15H29BN2O4 — CID 157153816

IUPAC—
SMILES[2H][C@@H]1C(CO[C@@H]2OC(CC)[C@@H](C)[C@H](O)C2N)O[C@H]([B])C(N)[C@H]1C
InChIInChI=1S/C15H29BN2O4/c1-4-10-8(3)13(19)12(18)15(22-10)20-6-9-5-7(2)11(17)14(16)21-9/h7-15,19H,4-6,17-18H2,1-3H3/t7-,8+,9?,10?,11?,12?,13-,14-,15+/m0/s1/i5D/t5-,7-,8+,9?,10?,11?,12?,13-,14-,15+
InChIKeyJFLMCWVQGPPGQU-MHGFULKISA-N
MW313.23 g/mol
LogP-0.29
Rot. Bonds4

About CID 157153816

CID 157153816 (PubChem CID 157153816) has the molecular formula C15H29BN2O4 and a molecular weight of 313.23 g/mol.

Molecular Properties

Compound NameCID 157153816
PubChem CID157153816
Molecular FormulaC15H29BN2O4
Molecular Weight313.23 g/mol
Exact Mass313.23
IUPAC Name—
SMILES[2H][C@@H]1C(CO[C@@H]2OC(CC)[C@@H](C)[C@H](O)C2N)O[C@H]([B])C(N)[C@H]1C
InChIInChI=1S/C15H29BN2O4/c1-4-10-8(3)13(19)12(18)15(22-10)20-6-9-5-7(2)11(17)14(16)21-9/h7-15,19H,4-6,17-18H2,1-3H3/t7-,8+,9?,10?,11?,12?,13-,14-,15+/m0/s1/i5D/t5-,7-,8+,9?,10?,11?,12?,13-,14-,15+
InChIKeyJFLMCWVQGPPGQU-MHGFULKISA-N
XLogP-0.29
TPSA99.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,6R)-5-amino-2-ethyl-6-methoxy-3-methyloxan-4-ol
CID 163469681
CID 157153815
CID 157153815
CID 58870598
CID 58870598
(3S,4R,6R)-5-amino-2-ethyl-6-propoxyoxane-3,4-diol
CID 71155338
(2R,4R,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-ol
CID 118680820
5-ethyl-4-methyloxolane-2,3-diol
CID 21338247
(3R,4S,6R)-5-amino-2-(2-hydroxyethoxymethyl)-6-methoxy-3-methyloxan-4-ol
CID 58807594
5-amino-2-(hydroxymethyl)-3-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-ol
CID 155117279
3-(6-ethyl-5-hydroxy-3,4-dimethyloxan-2-yl)oxy-4,6-dimethylcyclohexane-1,2-diol
CID 59612294
(3S,6S)-5-amino-2-(aminomethyl)-3-methyl-6-propan-2-yloxyoxan-4-ol
CID 70809283
6-[[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 163093840
5-amino-6-[[5-amino-6-[[5-amino-3,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol
CID 155635351

Frequently Asked Questions

What is the IUPAC name of CID 157153816?
The IUPAC name of CID 157153816 (CID 157153816) is not available.
What is the SMILES notation for CID 157153816?
The canonical SMILES for CID 157153816 is [2H][C@@H]1C(CO[C@@H]2OC(CC)[C@@H](C)[C@H](O)C2N)O[C@H]([B])C(N)[C@H]1C.
What is the InChIKey of CID 157153816?
The InChIKey is JFLMCWVQGPPGQU-MHGFULKISA-N. The full InChI is InChI=1S/C15H29BN2O4/c1-4-10-8(3)13(19)12(18)15(22-10)20-6-9-5-7(2)11(17)14(16)21-9/h7-15,19H,4-6,17-18H2,1-3H3/t7-,8+,9?,10?,11?,12?,13-,14-,15+/m0/s1/i5D/t5-,7-,8+,9?,10?,11?,12?,13-,14-,15+.
What are the key properties of CID 157153816?
CID 157153816 has a molecular weight of 313.23 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157153816 is sourced from PubChem (CID 157153816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).