[(2S,3S,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-6-formyl-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-methylcyclohexyl] acetate

C16H21N9O5 — CID 158078420

IUPAC[(2S,3S,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-6-formyl-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-methylcyclohexyl] acetate
SMILESCC(=O)OC1[C@@H](C)[C@H](O[C@H]2OC(C=O)=C[C@H](C)C2N=[N+]=[N-])C(N=[N+]=[N-])C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C16H21N9O5/c1-7-4-10(6-26)29-16(13(7)22-25-19)30-15-8(2)14(28-9(3)27)11(20-23-17)5-12(15)21-24-18/h4,6-8,11-16H,5H2,1-3H3/t7-,8+,11+,12?,13?,14?,15-,16+/m0/s1
InChIKeyBVEYEINZUKLEJT-SPSOLIQMSA-N
MW419.40 g/mol
LogP3.45
Rot. Bonds7

About [(2S,3S,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-6-formyl-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-methylcyclohexyl] acetate

[(2S,3S,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-6-formyl-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-methylcyclohexyl] acetate (PubChem CID 158078420) has the molecular formula C16H21N9O5 and a molecular weight of 419.40 g/mol. Its IUPAC name is [(2S,3S,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-6-formyl-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-methylcyclohexyl] acetate.

Molecular Properties

Compound Name[(2S,3S,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-6-formyl-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-methylcyclohexyl] acetate
PubChem CID158078420
Molecular FormulaC16H21N9O5
Molecular Weight419.40 g/mol
Exact Mass419.17
IUPAC Name[(2S,3S,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-6-formyl-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-methylcyclohexyl] acetate
SMILESCC(=O)OC1[C@@H](C)[C@H](O[C@H]2OC(C=O)=C[C@H](C)C2N=[N+]=[N-])C(N=[N+]=[N-])C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C16H21N9O5/c1-7-4-10(6-26)29-16(13(7)22-25-19)30-15-8(2)14(28-9(3)27)11(20-23-17)5-12(15)21-24-18/h4,6-8,11-16H,5H2,1-3H3/t7-,8+,11+,12?,13?,14?,15-,16+/m0/s1
InChIKeyBVEYEINZUKLEJT-SPSOLIQMSA-N
XLogP3.45
TPSA208.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-6-formyl-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-methylcyclohexyl] acetate with MolForge

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Related Compounds

[(2S,3R,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl] acetate
CID 158078419
[(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate
CID 71267608
[(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate
CID 101051062
[2-acetyloxy-4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxycyclohexyl] acetate
CID 167599081
[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate
CID 102410576
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate
CID 102318487
[(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate
CID 135016662
[(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate
CID 167589067
[(1S,4S,6S)-2-azido-6-hydroxy-4-methylcyclohexyl] acetate
CID 167266541
[(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate
CID 118933629
[(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate
CID 177403737
[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate
CID 23249254

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-6-formyl-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-methylcyclohexyl] acetate?
The IUPAC name of [(2S,3S,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-6-formyl-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-methylcyclohexyl] acetate (CID 158078420) is [(2S,3S,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-6-formyl-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-methylcyclohexyl] acetate.
What is the SMILES notation for [(2S,3S,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-6-formyl-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-methylcyclohexyl] acetate?
The canonical SMILES for [(2S,3S,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-6-formyl-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-methylcyclohexyl] acetate is CC(=O)OC1[C@@H](C)[C@H](O[C@H]2OC(C=O)=C[C@H](C)C2N=[N+]=[N-])C(N=[N+]=[N-])C[C@H]1N=[N+]=[N-].
What is the InChIKey of [(2S,3S,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-6-formyl-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-methylcyclohexyl] acetate?
The InChIKey is BVEYEINZUKLEJT-SPSOLIQMSA-N. The full InChI is InChI=1S/C16H21N9O5/c1-7-4-10(6-26)29-16(13(7)22-25-19)30-15-8(2)14(28-9(3)27)11(20-23-17)5-12(15)21-24-18/h4,6-8,11-16H,5H2,1-3H3/t7-,8+,11+,12?,13?,14?,15-,16+/m0/s1.
What are the key properties of [(2S,3S,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-6-formyl-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-methylcyclohexyl] acetate?
[(2S,3S,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-6-formyl-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-methylcyclohexyl] acetate has a molecular weight of 419.40 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-6-formyl-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-methylcyclohexyl] acetate is sourced from PubChem (CID 158078420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).