2,2-dimethyl-4-(propan-2-ylamino)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-one

C17H33NO7 — CID 178113873

IUPAC2,2-dimethyl-4-(propan-2-ylamino)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-one
SMILESCC(C)NC(C(=O)C(C)(C)C)C(C)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C17H33NO7/c1-8(2)18-11(15(23)17(4,5)6)9(3)24-16-14(22)13(21)12(20)10(7-19)25-16/h8-14,16,18-22H,7H2,1-6H3
InChIKeyGBWYLVYZNBNTCC-UHFFFAOYSA-N
MW363.45 g/mol
LogP-0.83
Rot. Bonds7

About 2,2-dimethyl-4-(propan-2-ylamino)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-one

2,2-dimethyl-4-(propan-2-ylamino)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-one (PubChem CID 178113873) has the molecular formula C17H33NO7 and a molecular weight of 363.45 g/mol. Its IUPAC name is 2,2-dimethyl-4-(propan-2-ylamino)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-4-(propan-2-ylamino)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-one
PubChem CID178113873
Molecular FormulaC17H33NO7
Molecular Weight363.45 g/mol
Exact Mass363.23
IUPAC Name2,2-dimethyl-4-(propan-2-ylamino)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-one
SMILESCC(C)NC(C(=O)C(C)(C)C)C(C)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C17H33NO7/c1-8(2)18-11(15(23)17(4,5)6)9(3)24-16-14(22)13(21)12(20)10(7-19)25-16/h8-14,16,18-22H,7H2,1-6H3
InChIKeyGBWYLVYZNBNTCC-UHFFFAOYSA-N
XLogP-0.83
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 5-0.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2,2-dimethyl-4-(propan-2-ylamino)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-one with MolForge

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Related Compounds

(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646
(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 135130488
(2S,3R)-2-amino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 50987407
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 102024645
potassium (2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 102024650
(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
CID 163764243
(2R,3R,5S)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163580885
(2R,4S,5R)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163679264

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(propan-2-ylamino)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-one?
The IUPAC name of 2,2-dimethyl-4-(propan-2-ylamino)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-one (CID 178113873) is 2,2-dimethyl-4-(propan-2-ylamino)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-one.
What is the SMILES notation for 2,2-dimethyl-4-(propan-2-ylamino)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-one?
The canonical SMILES for 2,2-dimethyl-4-(propan-2-ylamino)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-one is CC(C)NC(C(=O)C(C)(C)C)C(C)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2,2-dimethyl-4-(propan-2-ylamino)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-one?
The InChIKey is GBWYLVYZNBNTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO7/c1-8(2)18-11(15(23)17(4,5)6)9(3)24-16-14(22)13(21)12(20)10(7-19)25-16/h8-14,16,18-22H,7H2,1-6H3.
What are the key properties of 2,2-dimethyl-4-(propan-2-ylamino)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-one?
2,2-dimethyl-4-(propan-2-ylamino)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-one has a molecular weight of 363.45 g/mol, XLogP of -0.83, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(propan-2-ylamino)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-one is sourced from PubChem (CID 178113873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).