CID 54486614

C11H21BO3 — CID 54486614

IUPAC—
SMILES[B][C@]1(C)O[C@](C)(CO)C(C)(OC)C1(C)C
InChIInChI=1S/C11H21BO3/c1-8(2)10(4,14-6)9(3,7-13)15-11(8,5)12/h13H,7H2,1-6H3/t9-,10?,11-/m1/s1
InChIKeyNIVBTAVKIMGHFN-GLYLRITDSA-N
MW212.10 g/mol
LogP1.08
Rot. Bonds2

About CID 54486614

CID 54486614 (PubChem CID 54486614) has the molecular formula C11H21BO3 and a molecular weight of 212.10 g/mol.

Molecular Properties

Compound NameCID 54486614
PubChem CID54486614
Molecular FormulaC11H21BO3
Molecular Weight212.10 g/mol
Exact Mass212.16
IUPAC Name—
SMILES[B][C@]1(C)O[C@](C)(CO)C(C)(OC)C1(C)C
InChIInChI=1S/C11H21BO3/c1-8(2)10(4,14-6)9(3,7-13)15-11(8,5)12/h13H,7H2,1-6H3/t9-,10?,11-/m1/s1
InChIKeyNIVBTAVKIMGHFN-GLYLRITDSA-N
XLogP1.08
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.10
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[(2S,3S)-3,4,4,5-tetramethyloxolan-2-yl]methanol
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(2R)-2-(hydroxymethyl)-2,3,4,4,5,5-hexamethyloxolan-3-ol
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[(2R)-2-(methoxymethyl)-4,4,5,5-tetramethyloxolan-2-yl]methanol
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(2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2,4-dimethyloxolan-3-ol
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[(2S,3S,5S)-3-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]methanol
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Frequently Asked Questions

What is the IUPAC name of CID 54486614?
The IUPAC name of CID 54486614 (CID 54486614) is not available.
What is the SMILES notation for CID 54486614?
The canonical SMILES for CID 54486614 is [B][C@]1(C)O[C@](C)(CO)C(C)(OC)C1(C)C.
What is the InChIKey of CID 54486614?
The InChIKey is NIVBTAVKIMGHFN-GLYLRITDSA-N. The full InChI is InChI=1S/C11H21BO3/c1-8(2)10(4,14-6)9(3,7-13)15-11(8,5)12/h13H,7H2,1-6H3/t9-,10?,11-/m1/s1.
What are the key properties of CID 54486614?
CID 54486614 has a molecular weight of 212.10 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54486614 is sourced from PubChem (CID 54486614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).