(2S,3R,4R)-2-azido-1-cyclohexyl-6-methylheptane-3,4-diol

C14H27N3O2 — CID 10612060

IUPAC(2S,3R,4R)-2-azido-1-cyclohexyl-6-methylheptane-3,4-diol
SMILESCC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)N=[N+]=[N-]
InChIInChI=1S/C14H27N3O2/c1-10(2)8-13(18)14(19)12(16-17-15)9-11-6-4-3-5-7-11/h10-14,18-19H,3-9H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyLJNRLVVGHMGAOC-BFHYXJOUSA-N
MW269.39 g/mol
LogP3.40
Rot. Bonds7

About (2S,3R,4R)-2-azido-1-cyclohexyl-6-methylheptane-3,4-diol

(2S,3R,4R)-2-azido-1-cyclohexyl-6-methylheptane-3,4-diol (PubChem CID 10612060) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is (2S,3R,4R)-2-azido-1-cyclohexyl-6-methylheptane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R)-2-azido-1-cyclohexyl-6-methylheptane-3,4-diol
PubChem CID10612060
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name(2S,3R,4R)-2-azido-1-cyclohexyl-6-methylheptane-3,4-diol
SMILESCC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)N=[N+]=[N-]
InChIInChI=1S/C14H27N3O2/c1-10(2)8-13(18)14(19)12(16-17-15)9-11-6-4-3-5-7-11/h10-14,18-19H,3-9H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyLJNRLVVGHMGAOC-BFHYXJOUSA-N
XLogP3.40
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2-azido-1-cyclohexyl-6-methylheptane-3,4-diol?
The IUPAC name of (2S,3R,4R)-2-azido-1-cyclohexyl-6-methylheptane-3,4-diol (CID 10612060) is (2S,3R,4R)-2-azido-1-cyclohexyl-6-methylheptane-3,4-diol.
What is the SMILES notation for (2S,3R,4R)-2-azido-1-cyclohexyl-6-methylheptane-3,4-diol?
The canonical SMILES for (2S,3R,4R)-2-azido-1-cyclohexyl-6-methylheptane-3,4-diol is CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)N=[N+]=[N-].
What is the InChIKey of (2S,3R,4R)-2-azido-1-cyclohexyl-6-methylheptane-3,4-diol?
The InChIKey is LJNRLVVGHMGAOC-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-10(2)8-13(18)14(19)12(16-17-15)9-11-6-4-3-5-7-11/h10-14,18-19H,3-9H2,1-2H3/t12-,13+,14+/m0/s1.
What are the key properties of (2S,3R,4R)-2-azido-1-cyclohexyl-6-methylheptane-3,4-diol?
(2S,3R,4R)-2-azido-1-cyclohexyl-6-methylheptane-3,4-diol has a molecular weight of 269.39 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-azido-1-cyclohexyl-6-methylheptane-3,4-diol is sourced from PubChem (CID 10612060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).