methyl (Z)-7-[(4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate

C22H27NO6 — CID 10453670

IUPACmethyl (Z)-7-[(4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1OC(C)(C)O[C@@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H27NO6/c1-22(2)28-17(12-6-4-5-7-13-19(24)27-3)18(29-22)14-23-20(25)15-10-8-9-11-16(15)21(23)26/h4,6,8-11,17-18H,5,7,12-14H2,1-3H3/b6-4-/t17-,18-/m1/s1
InChIKeyIAQIELQPDRTSBS-UUNORDMYSA-N
MW401.46 g/mol
LogP3.09
Rot. Bonds8

About methyl (Z)-7-[(4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate

methyl (Z)-7-[(4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate (PubChem CID 10453670) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl (Z)-7-[(4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate
PubChem CID10453670
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Namemethyl (Z)-7-[(4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1OC(C)(C)O[C@@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H27NO6/c1-22(2)28-17(12-6-4-5-7-13-19(24)27-3)18(29-22)14-23-20(25)15-10-8-9-11-16(15)21(23)26/h4,6,8-11,17-18H,5,7,12-14H2,1-3H3/b6-4-/t17-,18-/m1/s1
InChIKeyIAQIELQPDRTSBS-UUNORDMYSA-N
XLogP3.09
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate (CID 10453670) is methyl (Z)-7-[(4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate is COC(=O)CCC/C=C\C[C@H]1OC(C)(C)O[C@@H]1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (Z)-7-[(4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate?
The InChIKey is IAQIELQPDRTSBS-UUNORDMYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-22(2)28-17(12-6-4-5-7-13-19(24)27-3)18(29-22)14-23-20(25)15-10-8-9-11-16(15)21(23)26/h4,6,8-11,17-18H,5,7,12-14H2,1-3H3/b6-4-/t17-,18-/m1/s1.
What are the key properties of methyl (Z)-7-[(4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate?
methyl (Z)-7-[(4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate has a molecular weight of 401.46 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate is sourced from PubChem (CID 10453670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).