2-[(2R,3S,4S,5S,6S)-3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]guanidine

C11H23N3O4 — CID 122629742

IUPAC2-[(2R,3S,4S,5S,6S)-3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]guanidine
SMILESC[C@H]1O[C@@H](OC(C)(C)C)[C@@H](O)[C@@H](N=C(N)N)[C@@H]1O
InChIInChI=1S/C11H23N3O4/c1-5-7(15)6(14-10(12)13)8(16)9(17-5)18-11(2,3)4/h5-9,15-16H,1-4H3,(H4,12,13,14)/t5-,6+,7-,8+,9+/m1/s1
InChIKeySTBXMQGHVPQVLX-DMAGGPPCSA-N
MW261.32 g/mol
LogP-1.09
Rot. Bonds2

About 2-[(2R,3S,4S,5S,6S)-3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]guanidine

2-[(2R,3S,4S,5S,6S)-3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]guanidine (PubChem CID 122629742) has the molecular formula C11H23N3O4 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5S,6S)-3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]guanidine.

Molecular Properties

Compound Name2-[(2R,3S,4S,5S,6S)-3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]guanidine
PubChem CID122629742
Molecular FormulaC11H23N3O4
Molecular Weight261.32 g/mol
Exact Mass261.17
IUPAC Name2-[(2R,3S,4S,5S,6S)-3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]guanidine
SMILESC[C@H]1O[C@@H](OC(C)(C)C)[C@@H](O)[C@@H](N=C(N)N)[C@@H]1O
InChIInChI=1S/C11H23N3O4/c1-5-7(15)6(14-10(12)13)8(16)9(17-5)18-11(2,3)4/h5-9,15-16H,1-4H3,(H4,12,13,14)/t5-,6+,7-,8+,9+/m1/s1
InChIKeySTBXMQGHVPQVLX-DMAGGPPCSA-N
XLogP-1.09
TPSA123.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3S,4S,6R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]guanidine
CID 122634490
(2S,3R,4R,5S,6R)-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol
CID 158611097
2-[(2R,3S,4S,5S,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]guanidine
CID 156615959
(2R,3S,4S,5S,6S)-4-[bis(2-aminoethyl)amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,5-diol
CID 122629741
4-(dimethylamino)-6-methyl-2-[(2-methylpropan-2-yl)oxy]oxan-3-ol
CID 67952449
bis(2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol);2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol
CID 160598864
[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate
CID 175622893
3-[3,4-dihydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
CID 70797512
(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
CID 170193268
[(3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate
CID 160711349
5-amino-2-(hydroxymethyl)-3-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-ol
CID 155117279
2-methyl-6-[2-(4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl)propan-2-yloxy]oxane-3,4,5-triol
CID 163072754

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5S,6S)-3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]guanidine?
The IUPAC name of 2-[(2R,3S,4S,5S,6S)-3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]guanidine (CID 122629742) is 2-[(2R,3S,4S,5S,6S)-3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]guanidine.
What is the SMILES notation for 2-[(2R,3S,4S,5S,6S)-3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]guanidine?
The canonical SMILES for 2-[(2R,3S,4S,5S,6S)-3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]guanidine is C[C@H]1O[C@@H](OC(C)(C)C)[C@@H](O)[C@@H](N=C(N)N)[C@@H]1O.
What is the InChIKey of 2-[(2R,3S,4S,5S,6S)-3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]guanidine?
The InChIKey is STBXMQGHVPQVLX-DMAGGPPCSA-N. The full InChI is InChI=1S/C11H23N3O4/c1-5-7(15)6(14-10(12)13)8(16)9(17-5)18-11(2,3)4/h5-9,15-16H,1-4H3,(H4,12,13,14)/t5-,6+,7-,8+,9+/m1/s1.
What are the key properties of 2-[(2R,3S,4S,5S,6S)-3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]guanidine?
2-[(2R,3S,4S,5S,6S)-3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]guanidine has a molecular weight of 261.32 g/mol, XLogP of -1.09, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,5S,6S)-3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]guanidine is sourced from PubChem (CID 122629742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).