methyl (Z,5R,6S,7Z)-7-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]imino-6-methoxy-5-methylhept-3-enoate

C24H37NO5 — CID 16758516

IUPACmethyl (Z,5R,6S,7Z)-7-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]imino-6-methoxy-5-methylhept-3-enoate
SMILESCOC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C)OC
InChIInChI=1S/C24H37NO5/c1-18(2)24(29-17-21-12-8-7-9-13-21)20(4)16-30-25-15-22(27-5)19(3)11-10-14-23(26)28-6/h7-13,15,18-20,22,24H,14,16-17H2,1-6H3/b11-10-,25-15-/t19-,20-,22-,24-/m1/s1
InChIKeyZRUNELAMTAVAFY-DJJSMGCDSA-N
MW419.56 g/mol
LogP4.64
Rot. Bonds14

About methyl (Z,5R,6S,7Z)-7-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]imino-6-methoxy-5-methylhept-3-enoate

methyl (Z,5R,6S,7Z)-7-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]imino-6-methoxy-5-methylhept-3-enoate (PubChem CID 16758516) has the molecular formula C24H37NO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is methyl (Z,5R,6S,7Z)-7-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]imino-6-methoxy-5-methylhept-3-enoate.

Molecular Properties

Compound Namemethyl (Z,5R,6S,7Z)-7-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]imino-6-methoxy-5-methylhept-3-enoate
PubChem CID16758516
Molecular FormulaC24H37NO5
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC Namemethyl (Z,5R,6S,7Z)-7-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]imino-6-methoxy-5-methylhept-3-enoate
SMILESCOC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C)OC
InChIInChI=1S/C24H37NO5/c1-18(2)24(29-17-21-12-8-7-9-13-21)20(4)16-30-25-15-22(27-5)19(3)11-10-14-23(26)28-6/h7-13,15,18-20,22,24H,14,16-17H2,1-6H3/b11-10-,25-15-/t19-,20-,22-,24-/m1/s1
InChIKeyZRUNELAMTAVAFY-DJJSMGCDSA-N
XLogP4.64
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z,5R,6S,7Z)-7-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]imino-6-methoxy-5-methylhept-3-enoate?
The IUPAC name of methyl (Z,5R,6S,7Z)-7-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]imino-6-methoxy-5-methylhept-3-enoate (CID 16758516) is methyl (Z,5R,6S,7Z)-7-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]imino-6-methoxy-5-methylhept-3-enoate.
What is the SMILES notation for methyl (Z,5R,6S,7Z)-7-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]imino-6-methoxy-5-methylhept-3-enoate?
The canonical SMILES for methyl (Z,5R,6S,7Z)-7-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]imino-6-methoxy-5-methylhept-3-enoate is COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C)OC.
What is the InChIKey of methyl (Z,5R,6S,7Z)-7-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]imino-6-methoxy-5-methylhept-3-enoate?
The InChIKey is ZRUNELAMTAVAFY-DJJSMGCDSA-N. The full InChI is InChI=1S/C24H37NO5/c1-18(2)24(29-17-21-12-8-7-9-13-21)20(4)16-30-25-15-22(27-5)19(3)11-10-14-23(26)28-6/h7-13,15,18-20,22,24H,14,16-17H2,1-6H3/b11-10-,25-15-/t19-,20-,22-,24-/m1/s1.
What are the key properties of methyl (Z,5R,6S,7Z)-7-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]imino-6-methoxy-5-methylhept-3-enoate?
methyl (Z,5R,6S,7Z)-7-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]imino-6-methoxy-5-methylhept-3-enoate has a molecular weight of 419.56 g/mol, XLogP of 4.64, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,5R,6S,7Z)-7-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]imino-6-methoxy-5-methylhept-3-enoate is sourced from PubChem (CID 16758516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).