(3S,6S)-5-amino-6-[(1R,4R)-2,3-dihydroxy-4,6-dimethylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol

C14H27NO7 — CID 118566356

IUPAC(3S,6S)-5-amino-6-[(1R,4R)-2,3-dihydroxy-4,6-dimethylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
SMILESCC1C[C@@H](C)C(O)C(O)[C@@H]1O[C@H]1OC(CO)[C@@H](O)C(O)C1N
InChIInChI=1S/C14H27NO7/c1-5-3-6(2)13(12(20)9(5)17)22-14-8(15)11(19)10(18)7(4-16)21-14/h5-14,16-20H,3-4,15H2,1-2H3/t5-,6?,7?,8?,9?,10-,11?,12?,13-,14-/m1/s1
InChIKeyCYSDDTOYLULEPX-POSNNWLHSA-N
MW321.37 g/mol
LogP-2.46
Rot. Bonds3

About (3S,6S)-5-amino-6-[(1R,4R)-2,3-dihydroxy-4,6-dimethylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol

(3S,6S)-5-amino-6-[(1R,4R)-2,3-dihydroxy-4,6-dimethylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 118566356) has the molecular formula C14H27NO7 and a molecular weight of 321.37 g/mol. Its IUPAC name is (3S,6S)-5-amino-6-[(1R,4R)-2,3-dihydroxy-4,6-dimethylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(3S,6S)-5-amino-6-[(1R,4R)-2,3-dihydroxy-4,6-dimethylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID118566356
Molecular FormulaC14H27NO7
Molecular Weight321.37 g/mol
Exact Mass321.18
IUPAC Name(3S,6S)-5-amino-6-[(1R,4R)-2,3-dihydroxy-4,6-dimethylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
SMILESCC1C[C@@H](C)C(O)C(O)[C@@H]1O[C@H]1OC(CO)[C@@H](O)C(O)C1N
InChIInChI=1S/C14H27NO7/c1-5-3-6(2)13(12(20)9(5)17)22-14-8(15)11(19)10(18)7(4-16)21-14/h5-14,16-20H,3-4,15H2,1-2H3/t5-,6?,7?,8?,9?,10-,11?,12?,13-,14-/m1/s1
InChIKeyCYSDDTOYLULEPX-POSNNWLHSA-N
XLogP-2.46
TPSA145.63 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.37
LogP ≤ 5-2.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S,4R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-6-amino-2,3-dihydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 167615692
(3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 160821025
(3S,6R)-5-amino-6-[(1R,3R,4R)-2-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-2-ethyloxane-3,4-diol
CID 118213759
(1R,2R,3R,4S,5R,6S)-4-[(2S,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxycyclohexane-1,2,3,5-tetrol
CID 10476643
(3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-2-[(2S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 71017291
(3S,5S,6S)-5-amino-6-[(3S,6S)-5-amino-6-[(3S,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 163940061
(3S,4R,6S)-5-amino-6-[(3S,4R,6S)-5-amino-6-[(3S,4R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 66809975
(3S,4S,6S)-5-amino-6-[(3S,4S,6S)-5-amino-6-[(3S,4S,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 121391399
(2S,3R,4R,5R,6R)-5-amino-6-[(2S,3R,4R,5R,6R)-5-amino-6-[(2S,3R,4R,5R,6R)-5-amino-6-[(2S,3R,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5S,6S)-5-amino-6-[(2R,3S,4S,5S,6S)-5-amino-6-[(2R,3S,4S,5S,6S)-5-amino-6-[(2R,3R,4S,5S,6S)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 102243342
(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 91858083
(2S,3S,4R,5R,6S)-5-amino-6-[(2S,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 95048640
5-amino-6-[5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;dihydrochloride
CID 74338136

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-5-amino-6-[(1R,4R)-2,3-dihydroxy-4,6-dimethylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (3S,6S)-5-amino-6-[(1R,4R)-2,3-dihydroxy-4,6-dimethylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol (CID 118566356) is (3S,6S)-5-amino-6-[(1R,4R)-2,3-dihydroxy-4,6-dimethylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (3S,6S)-5-amino-6-[(1R,4R)-2,3-dihydroxy-4,6-dimethylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (3S,6S)-5-amino-6-[(1R,4R)-2,3-dihydroxy-4,6-dimethylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol is CC1C[C@@H](C)C(O)C(O)[C@@H]1O[C@H]1OC(CO)[C@@H](O)C(O)C1N.
What is the InChIKey of (3S,6S)-5-amino-6-[(1R,4R)-2,3-dihydroxy-4,6-dimethylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is CYSDDTOYLULEPX-POSNNWLHSA-N. The full InChI is InChI=1S/C14H27NO7/c1-5-3-6(2)13(12(20)9(5)17)22-14-8(15)11(19)10(18)7(4-16)21-14/h5-14,16-20H,3-4,15H2,1-2H3/t5-,6?,7?,8?,9?,10-,11?,12?,13-,14-/m1/s1.
What are the key properties of (3S,6S)-5-amino-6-[(1R,4R)-2,3-dihydroxy-4,6-dimethylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?
(3S,6S)-5-amino-6-[(1R,4R)-2,3-dihydroxy-4,6-dimethylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 321.37 g/mol, XLogP of -2.46, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-5-amino-6-[(1R,4R)-2,3-dihydroxy-4,6-dimethylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 118566356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).