[3-[[(3S,4R,6S)-5-acetamido-4-hydroxy-3-methoxy-6-methyloxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium

C16H33N2O6+ — CID 167334566

IUPAC[3-[[(3S,4R,6S)-5-acetamido-4-hydroxy-3-methoxy-6-methyloxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium
SMILESCO[C@@H]1C(COCC(O)C[N+](C)(C)C)O[C@@H](C)C(NC(C)=O)[C@H]1O
InChIInChI=1S/C16H32N2O6/c1-10-14(17-11(2)19)15(21)16(22-6)13(24-10)9-23-8-12(20)7-18(3,4)5/h10,12-16,20-21H,7-9H2,1-6H3/p+1/t10-,12?,13?,14?,15+,16+/m0/s1
InChIKeyDSCCTOQMOARRRO-ZFPHHBSHSA-O
MW349.45 g/mol
LogP-1.26
Rot. Bonds8

About [3-[[(3S,4R,6S)-5-acetamido-4-hydroxy-3-methoxy-6-methyloxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium

[3-[[(3S,4R,6S)-5-acetamido-4-hydroxy-3-methoxy-6-methyloxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium (PubChem CID 167334566) has the molecular formula C16H33N2O6+ and a molecular weight of 349.45 g/mol. Its IUPAC name is [3-[[(3S,4R,6S)-5-acetamido-4-hydroxy-3-methoxy-6-methyloxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[[(3S,4R,6S)-5-acetamido-4-hydroxy-3-methoxy-6-methyloxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium
PubChem CID167334566
Molecular FormulaC16H33N2O6+
Molecular Weight349.45 g/mol
Exact Mass349.23
IUPAC Name[3-[[(3S,4R,6S)-5-acetamido-4-hydroxy-3-methoxy-6-methyloxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium
SMILESCO[C@@H]1C(COCC(O)C[N+](C)(C)C)O[C@@H](C)C(NC(C)=O)[C@H]1O
InChIInChI=1S/C16H32N2O6/c1-10-14(17-11(2)19)15(21)16(22-6)13(24-10)9-23-8-12(20)7-18(3,4)5/h10,12-16,20-21H,7-9H2,1-6H3/p+1/t10-,12?,13?,14?,15+,16+/m0/s1
InChIKeyDSCCTOQMOARRRO-ZFPHHBSHSA-O
XLogP-1.26
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[(3S,4R,6S)-5-acetamido-4-hydroxy-3-methoxy-6-methyloxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium?
The IUPAC name of [3-[[(3S,4R,6S)-5-acetamido-4-hydroxy-3-methoxy-6-methyloxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium (CID 167334566) is [3-[[(3S,4R,6S)-5-acetamido-4-hydroxy-3-methoxy-6-methyloxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium.
What is the SMILES notation for [3-[[(3S,4R,6S)-5-acetamido-4-hydroxy-3-methoxy-6-methyloxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium?
The canonical SMILES for [3-[[(3S,4R,6S)-5-acetamido-4-hydroxy-3-methoxy-6-methyloxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium is CO[C@@H]1C(COCC(O)C[N+](C)(C)C)O[C@@H](C)C(NC(C)=O)[C@H]1O.
What is the InChIKey of [3-[[(3S,4R,6S)-5-acetamido-4-hydroxy-3-methoxy-6-methyloxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium?
The InChIKey is DSCCTOQMOARRRO-ZFPHHBSHSA-O. The full InChI is InChI=1S/C16H32N2O6/c1-10-14(17-11(2)19)15(21)16(22-6)13(24-10)9-23-8-12(20)7-18(3,4)5/h10,12-16,20-21H,7-9H2,1-6H3/p+1/t10-,12?,13?,14?,15+,16+/m0/s1.
What are the key properties of [3-[[(3S,4R,6S)-5-acetamido-4-hydroxy-3-methoxy-6-methyloxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium?
[3-[[(3S,4R,6S)-5-acetamido-4-hydroxy-3-methoxy-6-methyloxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium has a molecular weight of 349.45 g/mol, XLogP of -1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3S,4R,6S)-5-acetamido-4-hydroxy-3-methoxy-6-methyloxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 167334566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).