trans-(4R,6R)-3-azido-6-(hydroxymethyl)-4-methylcyclohexane-1,2-diol

C8H15N3O3 — CID 59974124

IUPACtrans-(4R,6R)-3-azido-6-(hydroxymethyl)-4-methylcyclohexane-1,2-diol
SMILESC[C@@H]1C[C@H](CO)C(O)C(O)C1N=[N+]=[N-]
InChIInChI=1S/C8H15N3O3/c1-4-2-5(3-12)7(13)8(14)6(4)10-11-9/h4-8,12-14H,2-3H2,1H3/t4-,5-,6?,7?,8?/m1/s1
InChIKeyPVEIUDDCVMTYNB-LRGMQIARSA-N
MW201.23 g/mol
LogP0.04
Rot. Bonds2

About trans-(4R,6R)-3-azido-6-(hydroxymethyl)-4-methylcyclohexane-1,2-diol

trans-(4R,6R)-3-azido-6-(hydroxymethyl)-4-methylcyclohexane-1,2-diol (PubChem CID 59974124) has the molecular formula C8H15N3O3 and a molecular weight of 201.23 g/mol. Its IUPAC name is trans-(4R,6R)-3-azido-6-(hydroxymethyl)-4-methylcyclohexane-1,2-diol.

Molecular Properties

Compound Nametrans-(4R,6R)-3-azido-6-(hydroxymethyl)-4-methylcyclohexane-1,2-diol
PubChem CID59974124
Molecular FormulaC8H15N3O3
Molecular Weight201.23 g/mol
Exact Mass201.11
IUPAC Nametrans-(4R,6R)-3-azido-6-(hydroxymethyl)-4-methylcyclohexane-1,2-diol
SMILESC[C@@H]1C[C@H](CO)C(O)C(O)C1N=[N+]=[N-]
InChIInChI=1S/C8H15N3O3/c1-4-2-5(3-12)7(13)8(14)6(4)10-11-9/h4-8,12-14H,2-3H2,1H3/t4-,5-,6?,7?,8?/m1/s1
InChIKeyPVEIUDDCVMTYNB-LRGMQIARSA-N
XLogP0.04
TPSA109.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
CID 89082502
(1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
CID 159801457
tert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate
CID 102168738
[(1S,2S)-2-methylcyclopropyl]methanol
CID 7869082
(2R,3S,4R,5S)-4-azido-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 90445154
(2R,5S)-3-azido-6-(hydroxymethyl)oxane-2,4,5-triol
CID 135080637
(4S,5R)-3-azido-6-(hydroxymethyl)oxane-2,4,5-triol
CID 172641707
(2R,3S,5R)-3-azido-6-(hydroxymethyl)oxane-2,4,5-triol
CID 130197819
(1S,2S,3R,4R)-4-(hydroxymethyl)cyclopentane-1,2,3-triol
CID 10920662
(2S,3R,4S,5R,6S)-5-azido-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 165349660
4-azido-6-(hydroxymethyl)oxane-2,3,5-triol
CID 12775534
(1R,2R,4S)-2-azido-4-(hydroxymethyl)cyclopentan-1-ol
CID 71378179

Frequently Asked Questions

What is the IUPAC name of trans-(4R,6R)-3-azido-6-(hydroxymethyl)-4-methylcyclohexane-1,2-diol?
The IUPAC name of trans-(4R,6R)-3-azido-6-(hydroxymethyl)-4-methylcyclohexane-1,2-diol (CID 59974124) is trans-(4R,6R)-3-azido-6-(hydroxymethyl)-4-methylcyclohexane-1,2-diol.
What is the SMILES notation for trans-(4R,6R)-3-azido-6-(hydroxymethyl)-4-methylcyclohexane-1,2-diol?
The canonical SMILES for trans-(4R,6R)-3-azido-6-(hydroxymethyl)-4-methylcyclohexane-1,2-diol is C[C@@H]1C[C@H](CO)C(O)C(O)C1N=[N+]=[N-].
What is the InChIKey of trans-(4R,6R)-3-azido-6-(hydroxymethyl)-4-methylcyclohexane-1,2-diol?
The InChIKey is PVEIUDDCVMTYNB-LRGMQIARSA-N. The full InChI is InChI=1S/C8H15N3O3/c1-4-2-5(3-12)7(13)8(14)6(4)10-11-9/h4-8,12-14H,2-3H2,1H3/t4-,5-,6?,7?,8?/m1/s1.
What are the key properties of trans-(4R,6R)-3-azido-6-(hydroxymethyl)-4-methylcyclohexane-1,2-diol?
trans-(4R,6R)-3-azido-6-(hydroxymethyl)-4-methylcyclohexane-1,2-diol has a molecular weight of 201.23 g/mol, XLogP of 0.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(4R,6R)-3-azido-6-(hydroxymethyl)-4-methylcyclohexane-1,2-diol is sourced from PubChem (CID 59974124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).