methyl 6-[(2S,3S,4S,5S,6S)-3-azido-5,6-dihydroxy-2-methyl-4-phenylmethoxyoxan-2-yl]hexanoate

C20H29N3O6 — CID 139486396

IUPACmethyl 6-[(2S,3S,4S,5S,6S)-3-azido-5,6-dihydroxy-2-methyl-4-phenylmethoxyoxan-2-yl]hexanoate
SMILESCOC(=O)CCCCC[C@]1(C)O[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C20H29N3O6/c1-20(12-8-4-7-11-15(24)27-2)18(22-23-21)17(16(25)19(26)29-20)28-13-14-9-5-3-6-10-14/h3,5-6,9-10,16-19,25-26H,4,7-8,11-13H2,1-2H3/t16-,17+,18-,19-,20-/m0/s1
InChIKeySFLVWQIWBPCHTE-WPVAHCMFSA-N
MW407.47 g/mol
LogP2.84
Rot. Bonds10

About methyl 6-[(2S,3S,4S,5S,6S)-3-azido-5,6-dihydroxy-2-methyl-4-phenylmethoxyoxan-2-yl]hexanoate

methyl 6-[(2S,3S,4S,5S,6S)-3-azido-5,6-dihydroxy-2-methyl-4-phenylmethoxyoxan-2-yl]hexanoate (PubChem CID 139486396) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 6-[(2S,3S,4S,5S,6S)-3-azido-5,6-dihydroxy-2-methyl-4-phenylmethoxyoxan-2-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(2S,3S,4S,5S,6S)-3-azido-5,6-dihydroxy-2-methyl-4-phenylmethoxyoxan-2-yl]hexanoate
PubChem CID139486396
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Namemethyl 6-[(2S,3S,4S,5S,6S)-3-azido-5,6-dihydroxy-2-methyl-4-phenylmethoxyoxan-2-yl]hexanoate
SMILESCOC(=O)CCCCC[C@]1(C)O[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C20H29N3O6/c1-20(12-8-4-7-11-15(24)27-2)18(22-23-21)17(16(25)19(26)29-20)28-13-14-9-5-3-6-10-14/h3,5-6,9-10,16-19,25-26H,4,7-8,11-13H2,1-2H3/t16-,17+,18-,19-,20-/m0/s1
InChIKeySFLVWQIWBPCHTE-WPVAHCMFSA-N
XLogP2.84
TPSA133.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl 6-[(2S,3S,4S,5S,6S)-3-azido-5,6-dihydroxy-2-methyl-4-phenylmethoxyoxan-2-yl]hexanoate with MolForge

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Related Compounds

methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate
CID 101024553
methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate
CID 177495514
benzyl 6-[(3aS,7S,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate
CID 163263295
(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
CID 131023997
methyl 6-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]hexanoate
CID 101152765
methyl 8-phenylmethoxyoctanoate
CID 562206
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
[(1S,3R,4S)-3-[(2R,4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl] hexadecanoate
CID 91595805
methyl 9-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
CID 87909107
methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 140665819
methyl 6-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexanoate
CID 25132893
(3R,4R,5R,6R)-2-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 122206664

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2S,3S,4S,5S,6S)-3-azido-5,6-dihydroxy-2-methyl-4-phenylmethoxyoxan-2-yl]hexanoate?
The IUPAC name of methyl 6-[(2S,3S,4S,5S,6S)-3-azido-5,6-dihydroxy-2-methyl-4-phenylmethoxyoxan-2-yl]hexanoate (CID 139486396) is methyl 6-[(2S,3S,4S,5S,6S)-3-azido-5,6-dihydroxy-2-methyl-4-phenylmethoxyoxan-2-yl]hexanoate.
What is the SMILES notation for methyl 6-[(2S,3S,4S,5S,6S)-3-azido-5,6-dihydroxy-2-methyl-4-phenylmethoxyoxan-2-yl]hexanoate?
The canonical SMILES for methyl 6-[(2S,3S,4S,5S,6S)-3-azido-5,6-dihydroxy-2-methyl-4-phenylmethoxyoxan-2-yl]hexanoate is COC(=O)CCCCC[C@]1(C)O[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)[C@@H]1N=[N+]=[N-].
What is the InChIKey of methyl 6-[(2S,3S,4S,5S,6S)-3-azido-5,6-dihydroxy-2-methyl-4-phenylmethoxyoxan-2-yl]hexanoate?
The InChIKey is SFLVWQIWBPCHTE-WPVAHCMFSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-20(12-8-4-7-11-15(24)27-2)18(22-23-21)17(16(25)19(26)29-20)28-13-14-9-5-3-6-10-14/h3,5-6,9-10,16-19,25-26H,4,7-8,11-13H2,1-2H3/t16-,17+,18-,19-,20-/m0/s1.
What are the key properties of methyl 6-[(2S,3S,4S,5S,6S)-3-azido-5,6-dihydroxy-2-methyl-4-phenylmethoxyoxan-2-yl]hexanoate?
methyl 6-[(2S,3S,4S,5S,6S)-3-azido-5,6-dihydroxy-2-methyl-4-phenylmethoxyoxan-2-yl]hexanoate has a molecular weight of 407.47 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2S,3S,4S,5S,6S)-3-azido-5,6-dihydroxy-2-methyl-4-phenylmethoxyoxan-2-yl]hexanoate is sourced from PubChem (CID 139486396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).