1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,3-dimethylbutan-2-one

C13H24O6 — CID 170270349

IUPAC1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,3-dimethylbutan-2-one
SMILESC[C@H]1[C@H](OCC(=O)C(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H24O6/c1-7-10(16)11(17)8(5-14)19-12(7)18-6-9(15)13(2,3)4/h7-8,10-12,14,16-17H,5-6H2,1-4H3/t7-,8-,10-,11+,12-/m1/s1
InChIKeyRVXOCPQLTVKPIP-OWRUSBMPSA-N
MW276.33 g/mol
LogP-0.31
Rot. Bonds4

About 1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,3-dimethylbutan-2-one

1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,3-dimethylbutan-2-one (PubChem CID 170270349) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,3-dimethylbutan-2-one
PubChem CID170270349
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,3-dimethylbutan-2-one
SMILESC[C@H]1[C@H](OCC(=O)C(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H24O6/c1-7-10(16)11(17)8(5-14)19-12(7)18-6-9(15)13(2,3)4/h7-8,10-12,14,16-17H,5-6H2,1-4H3/t7-,8-,10-,11+,12-/m1/s1
InChIKeyRVXOCPQLTVKPIP-OWRUSBMPSA-N
XLogP-0.31
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,3-dimethylbutan-2-one with MolForge

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Related Compounds

2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetic acid
CID 118668914
(3S,4R,6R)-2-(hydroxymethyl)-5-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4-diol
CID 158602862
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyloxane-3,4-diol
CID 88976224
2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122533642
(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
methyl 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoate
CID 21020189
2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 140878022
2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 100999891
methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate
CID 68574983
N-[2-[2-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanamide
CID 174255096
2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid
CID 123639446

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,3-dimethylbutan-2-one (CID 170270349) is 1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,3-dimethylbutan-2-one is C[C@H]1[C@H](OCC(=O)C(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,3-dimethylbutan-2-one?
The InChIKey is RVXOCPQLTVKPIP-OWRUSBMPSA-N. The full InChI is InChI=1S/C13H24O6/c1-7-10(16)11(17)8(5-14)19-12(7)18-6-9(15)13(2,3)4/h7-8,10-12,14,16-17H,5-6H2,1-4H3/t7-,8-,10-,11+,12-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,3-dimethylbutan-2-one?
1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,3-dimethylbutan-2-one has a molecular weight of 276.33 g/mol, XLogP of -0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,3-dimethylbutan-2-one is sourced from PubChem (CID 170270349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).