benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxynon-8-enoate

C24H25NO5 — CID 11101593

IUPACbenzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxynon-8-enoate
SMILESC=CCC(O)CCC[C@@H](C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H25NO5/c1-2-9-18(26)12-8-15-21(24(29)30-16-17-10-4-3-5-11-17)25-22(27)19-13-6-7-14-20(19)23(25)28/h2-7,10-11,13-14,18,21,26H,1,8-9,12,15-16H2/t18?,21-/m0/s1
InChIKeyORDVIGQTKHGAMF-ZYZRXSCRSA-N
MW407.47 g/mol
LogP3.50
Rot. Bonds10

About benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxynon-8-enoate

benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxynon-8-enoate (PubChem CID 11101593) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxynon-8-enoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxynon-8-enoate
PubChem CID11101593
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Namebenzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxynon-8-enoate
SMILESC=CCC(O)CCC[C@@H](C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H25NO5/c1-2-9-18(26)12-8-15-21(24(29)30-16-17-10-4-3-5-11-17)25-22(27)19-13-6-7-14-20(19)23(25)28/h2-7,10-11,13-14,18,21,26H,1,8-9,12,15-16H2/t18?,21-/m0/s1
InChIKeyORDVIGQTKHGAMF-ZYZRXSCRSA-N
XLogP3.50
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate
CID 10763243
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
benzyl 5-(2-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoate
CID 54125717
trimethylsilylmethyl 2-(1,3-dioxoisoindol-2-yl)-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate
CID 23395510
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973
tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate
CID 175431597
benzyl (2S)-2-aminopent-4-enoate;hydrochloride
CID 67440277
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 55318356
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
(4-phenylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748086
(4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 41250486

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxynon-8-enoate?
The IUPAC name of benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxynon-8-enoate (CID 11101593) is benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxynon-8-enoate.
What is the SMILES notation for benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxynon-8-enoate?
The canonical SMILES for benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxynon-8-enoate is C=CCC(O)CCC[C@@H](C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxynon-8-enoate?
The InChIKey is ORDVIGQTKHGAMF-ZYZRXSCRSA-N. The full InChI is InChI=1S/C24H25NO5/c1-2-9-18(26)12-8-15-21(24(29)30-16-17-10-4-3-5-11-17)25-22(27)19-13-6-7-14-20(19)23(25)28/h2-7,10-11,13-14,18,21,26H,1,8-9,12,15-16H2/t18?,21-/m0/s1.
What are the key properties of benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxynon-8-enoate?
benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxynon-8-enoate has a molecular weight of 407.47 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxynon-8-enoate is sourced from PubChem (CID 11101593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).