[(1R)-3-azido-2-[(5R)-3,4,5-tributoxy-6-methyloxan-2-yl]oxycyclohexyl] benzoate

C31H49N3O7 — CID 71023516

IUPAC[(1R)-3-azido-2-[(5R)-3,4,5-tributoxy-6-methyloxan-2-yl]oxycyclohexyl] benzoate
SMILESCCCCOC1C(OC2C(N=[N+]=[N-])CCC[C@H]2OC(=O)c2ccccc2)OC(C)[C@@H](OCCCC)C1OCCCC
InChIInChI=1S/C31H49N3O7/c1-5-8-19-36-26-22(4)39-31(29(38-21-10-7-3)28(26)37-20-9-6-2)41-27-24(33-34-32)17-14-18-25(27)40-30(35)23-15-12-11-13-16-23/h11-13,15-16,22,24-29,31H,5-10,14,17-21H2,1-4H3/t22?,24?,25-,26-,27?,28?,29?,31?/m1/s1
InChIKeyUTHBUJODCDNOAX-HRVIKWGPSA-N
MW575.75 g/mol
LogP6.76
Rot. Bonds17

About [(1R)-3-azido-2-[(5R)-3,4,5-tributoxy-6-methyloxan-2-yl]oxycyclohexyl] benzoate

[(1R)-3-azido-2-[(5R)-3,4,5-tributoxy-6-methyloxan-2-yl]oxycyclohexyl] benzoate (PubChem CID 71023516) has the molecular formula C31H49N3O7 and a molecular weight of 575.75 g/mol. Its IUPAC name is [(1R)-3-azido-2-[(5R)-3,4,5-tributoxy-6-methyloxan-2-yl]oxycyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R)-3-azido-2-[(5R)-3,4,5-tributoxy-6-methyloxan-2-yl]oxycyclohexyl] benzoate
PubChem CID71023516
Molecular FormulaC31H49N3O7
Molecular Weight575.75 g/mol
Exact Mass575.36
IUPAC Name[(1R)-3-azido-2-[(5R)-3,4,5-tributoxy-6-methyloxan-2-yl]oxycyclohexyl] benzoate
SMILESCCCCOC1C(OC2C(N=[N+]=[N-])CCC[C@H]2OC(=O)c2ccccc2)OC(C)[C@@H](OCCCC)C1OCCCC
InChIInChI=1S/C31H49N3O7/c1-5-8-19-36-26-22(4)39-31(29(38-21-10-7-3)28(26)37-20-9-6-2)41-27-24(33-34-32)17-14-18-25(27)40-30(35)23-15-12-11-13-16-23/h11-13,15-16,22,24-29,31H,5-10,14,17-21H2,1-4H3/t22?,24?,25-,26-,27?,28?,29?,31?/m1/s1
InChIKeyUTHBUJODCDNOAX-HRVIKWGPSA-N
XLogP6.76
TPSA121.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [(1R)-3-azido-2-[(5R)-3,4,5-tributoxy-6-methyloxan-2-yl]oxycyclohexyl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[5-azido-4-butoxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-3-yl] benzoate
CID 121285242
[(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate
CID 70328530
methyl (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate
CID 88864284
[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-azido-3-hydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-2-(4-methoxyphenoxy)-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 16658278
[5-[3-azido-5-[5-[3-azido-5-[5-[3-azido-4-butoxy-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]-2-hydroxyoxan-3-yl] benzoate
CID 121449243
[(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 89167969
propan-2-yl (1R,3S,4R,5R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
CID 154734785
[6-(azidomethoxy)-5-benzoyloxy-4-[3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyloxan-3-yl] benzoate
CID 170219684
[(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 89404794
[(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate
CID 144528494
[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 161354385
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-azido-2-[(5R)-3,4,5-tributoxy-6-methyloxan-2-yl]oxycyclohexyl] benzoate?
The IUPAC name of [(1R)-3-azido-2-[(5R)-3,4,5-tributoxy-6-methyloxan-2-yl]oxycyclohexyl] benzoate (CID 71023516) is [(1R)-3-azido-2-[(5R)-3,4,5-tributoxy-6-methyloxan-2-yl]oxycyclohexyl] benzoate.
What is the SMILES notation for [(1R)-3-azido-2-[(5R)-3,4,5-tributoxy-6-methyloxan-2-yl]oxycyclohexyl] benzoate?
The canonical SMILES for [(1R)-3-azido-2-[(5R)-3,4,5-tributoxy-6-methyloxan-2-yl]oxycyclohexyl] benzoate is CCCCOC1C(OC2C(N=[N+]=[N-])CCC[C@H]2OC(=O)c2ccccc2)OC(C)[C@@H](OCCCC)C1OCCCC.
What is the InChIKey of [(1R)-3-azido-2-[(5R)-3,4,5-tributoxy-6-methyloxan-2-yl]oxycyclohexyl] benzoate?
The InChIKey is UTHBUJODCDNOAX-HRVIKWGPSA-N. The full InChI is InChI=1S/C31H49N3O7/c1-5-8-19-36-26-22(4)39-31(29(38-21-10-7-3)28(26)37-20-9-6-2)41-27-24(33-34-32)17-14-18-25(27)40-30(35)23-15-12-11-13-16-23/h11-13,15-16,22,24-29,31H,5-10,14,17-21H2,1-4H3/t22?,24?,25-,26-,27?,28?,29?,31?/m1/s1.
What are the key properties of [(1R)-3-azido-2-[(5R)-3,4,5-tributoxy-6-methyloxan-2-yl]oxycyclohexyl] benzoate?
[(1R)-3-azido-2-[(5R)-3,4,5-tributoxy-6-methyloxan-2-yl]oxycyclohexyl] benzoate has a molecular weight of 575.75 g/mol, XLogP of 6.76, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-azido-2-[(5R)-3,4,5-tributoxy-6-methyloxan-2-yl]oxycyclohexyl] benzoate is sourced from PubChem (CID 71023516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).