methyl (2E)-2-[(2R,3R,5S)-3-azido-5-hydroxy-2-phenylmethoxycyclohexylidene]acetate

C16H19N3O4 — CID 10805436

IUPACmethyl (2E)-2-[(2R,3R,5S)-3-azido-5-hydroxy-2-phenylmethoxycyclohexylidene]acetate
SMILESCOC(=O)/C=C1\C[C@H](O)C[C@@H](N=[N+]=[N-])[C@@H]1OCc1ccccc1
InChIInChI=1S/C16H19N3O4/c1-22-15(21)8-12-7-13(20)9-14(18-19-17)16(12)23-10-11-5-3-2-4-6-11/h2-6,8,13-14,16,20H,7,9-10H2,1H3/b12-8+/t13-,14+,16+/m0/s1
InChIKeyMFRCLHKBEIWYNP-PSHIAKAUSA-N
MW317.35 g/mol
LogP2.50
Rot. Bonds5

About methyl (2E)-2-[(2R,3R,5S)-3-azido-5-hydroxy-2-phenylmethoxycyclohexylidene]acetate

methyl (2E)-2-[(2R,3R,5S)-3-azido-5-hydroxy-2-phenylmethoxycyclohexylidene]acetate (PubChem CID 10805436) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is methyl (2E)-2-[(2R,3R,5S)-3-azido-5-hydroxy-2-phenylmethoxycyclohexylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2R,3R,5S)-3-azido-5-hydroxy-2-phenylmethoxycyclohexylidene]acetate
PubChem CID10805436
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Namemethyl (2E)-2-[(2R,3R,5S)-3-azido-5-hydroxy-2-phenylmethoxycyclohexylidene]acetate
SMILESCOC(=O)/C=C1\C[C@H](O)C[C@@H](N=[N+]=[N-])[C@@H]1OCc1ccccc1
InChIInChI=1S/C16H19N3O4/c1-22-15(21)8-12-7-13(20)9-14(18-19-17)16(12)23-10-11-5-3-2-4-6-11/h2-6,8,13-14,16,20H,7,9-10H2,1H3/b12-8+/t13-,14+,16+/m0/s1
InChIKeyMFRCLHKBEIWYNP-PSHIAKAUSA-N
XLogP2.50
TPSA104.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,4S,6E)-2-azido-4-hydroxy-6-(2-methoxy-2-oxoethylidene)cyclohexyl] benzoate
CID 10640231
6-O-Acetyl-2-azido-3,4-di-O-benzyl-2-deoxy-D-glucopyranose
CID 16210715
[5-Azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14605859
(5S,6S)-5-azido-6-phenylmethoxyoctan-1-ol
CID 134859700
[(2R,3S,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11003377
[(2R,3S,4R,5R)-5-azido-6-fluoro-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 12041216
[(2R,3S,4R,5R)-5-azido-6-fluoro-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate
CID 102245200
[(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102322668
[(1R,4S,6E)-2-azido-4-hydroxy-6-(2-methoxy-2-oxoethylidene)cyclohexyl] benzoate
CID 172038033
methyl (2E)-2-[(2R,5S)-3-azido-5-hydroxy-2-phenylmethoxycyclohexylidene]acetate
CID 172050217
ethyl (4S,6R,7S)-8-azido-7-hydroxy-2-methyl-6-(2-methylpropoxy)-4-phenylmethoxyoct-2-enoate
CID 57039006
[(4S)-5-azido-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 59011005

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2R,3R,5S)-3-azido-5-hydroxy-2-phenylmethoxycyclohexylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2R,3R,5S)-3-azido-5-hydroxy-2-phenylmethoxycyclohexylidene]acetate (CID 10805436) is methyl (2E)-2-[(2R,3R,5S)-3-azido-5-hydroxy-2-phenylmethoxycyclohexylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2R,3R,5S)-3-azido-5-hydroxy-2-phenylmethoxycyclohexylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2R,3R,5S)-3-azido-5-hydroxy-2-phenylmethoxycyclohexylidene]acetate is COC(=O)/C=C1\C[C@H](O)C[C@@H](N=[N+]=[N-])[C@@H]1OCc1ccccc1.
What is the InChIKey of methyl (2E)-2-[(2R,3R,5S)-3-azido-5-hydroxy-2-phenylmethoxycyclohexylidene]acetate?
The InChIKey is MFRCLHKBEIWYNP-PSHIAKAUSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-22-15(21)8-12-7-13(20)9-14(18-19-17)16(12)23-10-11-5-3-2-4-6-11/h2-6,8,13-14,16,20H,7,9-10H2,1H3/b12-8+/t13-,14+,16+/m0/s1.
What are the key properties of methyl (2E)-2-[(2R,3R,5S)-3-azido-5-hydroxy-2-phenylmethoxycyclohexylidene]acetate?
methyl (2E)-2-[(2R,3R,5S)-3-azido-5-hydroxy-2-phenylmethoxycyclohexylidene]acetate has a molecular weight of 317.35 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2R,3R,5S)-3-azido-5-hydroxy-2-phenylmethoxycyclohexylidene]acetate is sourced from PubChem (CID 10805436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).