trans-(2S,5S)-5-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohexan-1-one

C16H28O8 — CID 101015652

IUPACtrans-(2S,5S)-5-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohexan-1-one
SMILESC[C@H]1CC[C@H](C(C)(O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1=O
InChIInChI=1S/C16H28O8/c1-8-3-4-9(5-10(8)18)16(2,22)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h8-9,11-15,17,19-22H,3-7H2,1-2H3/t8-,9-,11+,12+,13-,14+,15+,16?/m0/s1
InChIKeyGQERUNCJOQHUKZ-PKBOOQMBSA-N
MW348.39 g/mol
LogP-1.44
Rot. Bonds5

About trans-(2S,5S)-5-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohexan-1-one

trans-(2S,5S)-5-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohexan-1-one (PubChem CID 101015652) has the molecular formula C16H28O8 and a molecular weight of 348.39 g/mol. Its IUPAC name is trans-(2S,5S)-5-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,5S)-5-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohexan-1-one
PubChem CID101015652
Molecular FormulaC16H28O8
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Nametrans-(2S,5S)-5-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohexan-1-one
SMILESC[C@H]1CC[C@H](C(C)(O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1=O
InChIInChI=1S/C16H28O8/c1-8-3-4-9(5-10(8)18)16(2,22)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h8-9,11-15,17,19-22H,3-7H2,1-2H3/t8-,9-,11+,12+,13-,14+,15+,16?/m0/s1
InChIKeyGQERUNCJOQHUKZ-PKBOOQMBSA-N
XLogP-1.44
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 5-1.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze trans-(2S,5S)-5-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(5R)-5-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohex-2-en-1-one
CID 162938662
(3R,5S,6R)-3-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one
CID 163086852
(2S,4S,5S)-2-(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160852140
2-[6-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-methylpropoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 76694994
2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid
CID 123639446
trans-(2S,5R)-5-methyl-2-[(2S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohexan-1-one
CID 162889170
(2S,4S,5S)-2-[2-amino-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71013396
(2R)-2-[(2S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
CID 163084405
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-methyl-2-phenylpropoxy)oxane-3,4,5-triol
CID 172863653
(2R,5R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121419897
(2R,3S,5S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121297517
(2R,3R,4R,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67410978

Frequently Asked Questions

What is the IUPAC name of trans-(2S,5S)-5-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohexan-1-one?
The IUPAC name of trans-(2S,5S)-5-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohexan-1-one (CID 101015652) is trans-(2S,5S)-5-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,5S)-5-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohexan-1-one?
The canonical SMILES for trans-(2S,5S)-5-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohexan-1-one is C[C@H]1CC[C@H](C(C)(O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1=O.
What is the InChIKey of trans-(2S,5S)-5-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohexan-1-one?
The InChIKey is GQERUNCJOQHUKZ-PKBOOQMBSA-N. The full InChI is InChI=1S/C16H28O8/c1-8-3-4-9(5-10(8)18)16(2,22)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h8-9,11-15,17,19-22H,3-7H2,1-2H3/t8-,9-,11+,12+,13-,14+,15+,16?/m0/s1.
What are the key properties of trans-(2S,5S)-5-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohexan-1-one?
trans-(2S,5S)-5-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohexan-1-one has a molecular weight of 348.39 g/mol, XLogP of -1.44, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5S)-5-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohexan-1-one is sourced from PubChem (CID 101015652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).