2-(hydroxymethyl)-5-methyl-6-[2-(propan-2-ylamino)ethoxy]oxane-3,4-diol

C12H25NO5 — CID 164965036

IUPAC2-(hydroxymethyl)-5-methyl-6-[2-(propan-2-ylamino)ethoxy]oxane-3,4-diol
SMILESCC(C)NCCOC1OC(CO)C(O)C(O)C1C
InChIInChI=1S/C12H25NO5/c1-7(2)13-4-5-17-12-8(3)10(15)11(16)9(6-14)18-12/h7-16H,4-6H2,1-3H3
InChIKeyMJIQBQBLHISKFT-UHFFFAOYSA-N
MW263.33 g/mol
LogP-0.92
Rot. Bonds6

About 2-(hydroxymethyl)-5-methyl-6-[2-(propan-2-ylamino)ethoxy]oxane-3,4-diol

2-(hydroxymethyl)-5-methyl-6-[2-(propan-2-ylamino)ethoxy]oxane-3,4-diol (PubChem CID 164965036) has the molecular formula C12H25NO5 and a molecular weight of 263.33 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-methyl-6-[2-(propan-2-ylamino)ethoxy]oxane-3,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-methyl-6-[2-(propan-2-ylamino)ethoxy]oxane-3,4-diol
PubChem CID164965036
Molecular FormulaC12H25NO5
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Name2-(hydroxymethyl)-5-methyl-6-[2-(propan-2-ylamino)ethoxy]oxane-3,4-diol
SMILESCC(C)NCCOC1OC(CO)C(O)C(O)C1C
InChIInChI=1S/C12H25NO5/c1-7(2)13-4-5-17-12-8(3)10(15)11(16)9(6-14)18-12/h7-16H,4-6H2,1-3H3
InChIKeyMJIQBQBLHISKFT-UHFFFAOYSA-N
XLogP-0.92
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 161341969
(2R,3R,4R,5R,6R)-6-but-3-ynoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 170049288
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyloxane-3,4-diol
CID 88976224
methyl 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoate
CID 21020189
N-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]-3-[3-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]propanamide
CID 118053700
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 10848285
6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-propan-2-yloxyhexyl)hexanamide
CID 121310105
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-methoxyhexyl)hexanamide;2-methylpropane
CID 158564821
2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetic acid
CID 118668914
N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
CID 121274349
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-methyl-6-[2-(propan-2-ylamino)ethoxy]oxane-3,4-diol?
The IUPAC name of 2-(hydroxymethyl)-5-methyl-6-[2-(propan-2-ylamino)ethoxy]oxane-3,4-diol (CID 164965036) is 2-(hydroxymethyl)-5-methyl-6-[2-(propan-2-ylamino)ethoxy]oxane-3,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-5-methyl-6-[2-(propan-2-ylamino)ethoxy]oxane-3,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-5-methyl-6-[2-(propan-2-ylamino)ethoxy]oxane-3,4-diol is CC(C)NCCOC1OC(CO)C(O)C(O)C1C.
What is the InChIKey of 2-(hydroxymethyl)-5-methyl-6-[2-(propan-2-ylamino)ethoxy]oxane-3,4-diol?
The InChIKey is MJIQBQBLHISKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO5/c1-7(2)13-4-5-17-12-8(3)10(15)11(16)9(6-14)18-12/h7-16H,4-6H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)-5-methyl-6-[2-(propan-2-ylamino)ethoxy]oxane-3,4-diol?
2-(hydroxymethyl)-5-methyl-6-[2-(propan-2-ylamino)ethoxy]oxane-3,4-diol has a molecular weight of 263.33 g/mol, XLogP of -0.92, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-methyl-6-[2-(propan-2-ylamino)ethoxy]oxane-3,4-diol is sourced from PubChem (CID 164965036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).