[(4R,5S)-5-[(1R,2S)-2-hydroxy-1-(phenylmethoxycarbonylamino)pent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate

C26H31NO7 — CID 42646422

IUPAC[(4R,5S)-5-[(1R,2S)-2-hydroxy-1-(phenylmethoxycarbonylamino)pent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate
SMILESC=CC[C@H](O)[C@@H](NC(=O)OCc1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C26H31NO7/c1-4-11-20(28)22(27-25(30)32-16-18-12-7-5-8-13-18)23-21(33-26(2,3)34-23)17-31-24(29)19-14-9-6-10-15-19/h4-10,12-15,20-23,28H,1,11,16-17H2,2-3H3,(H,27,30)/t20-,21+,22+,23+/m0/s1
InChIKeySRDFNXRYKDXZOF-WBADGQHESA-N
MW469.53 g/mol
LogP3.60
Rot. Bonds10

About [(4R,5S)-5-[(1R,2S)-2-hydroxy-1-(phenylmethoxycarbonylamino)pent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate

[(4R,5S)-5-[(1R,2S)-2-hydroxy-1-(phenylmethoxycarbonylamino)pent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate (PubChem CID 42646422) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is [(4R,5S)-5-[(1R,2S)-2-hydroxy-1-(phenylmethoxycarbonylamino)pent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(4R,5S)-5-[(1R,2S)-2-hydroxy-1-(phenylmethoxycarbonylamino)pent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate
PubChem CID42646422
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name[(4R,5S)-5-[(1R,2S)-2-hydroxy-1-(phenylmethoxycarbonylamino)pent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate
SMILESC=CC[C@H](O)[C@@H](NC(=O)OCc1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C26H31NO7/c1-4-11-20(28)22(27-25(30)32-16-18-12-7-5-8-13-18)23-21(33-26(2,3)34-23)17-31-24(29)19-14-9-6-10-15-19/h4-10,12-15,20-23,28H,1,11,16-17H2,2-3H3,(H,27,30)/t20-,21+,22+,23+/m0/s1
InChIKeySRDFNXRYKDXZOF-WBADGQHESA-N
XLogP3.60
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
CID 86614018
[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate
CID 14504024
benzyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705
benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate
CID 10913307
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 10992603
benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
CID 563810
(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 15358783
benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
CID 10956741
[(2R)-2-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] benzoate
CID 132597062
methyl (2S,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
CID 101204797
methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
CID 101204804

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-5-[(1R,2S)-2-hydroxy-1-(phenylmethoxycarbonylamino)pent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate?
The IUPAC name of [(4R,5S)-5-[(1R,2S)-2-hydroxy-1-(phenylmethoxycarbonylamino)pent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate (CID 42646422) is [(4R,5S)-5-[(1R,2S)-2-hydroxy-1-(phenylmethoxycarbonylamino)pent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate.
What is the SMILES notation for [(4R,5S)-5-[(1R,2S)-2-hydroxy-1-(phenylmethoxycarbonylamino)pent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate?
The canonical SMILES for [(4R,5S)-5-[(1R,2S)-2-hydroxy-1-(phenylmethoxycarbonylamino)pent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate is C=CC[C@H](O)[C@@H](NC(=O)OCc1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(4R,5S)-5-[(1R,2S)-2-hydroxy-1-(phenylmethoxycarbonylamino)pent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate?
The InChIKey is SRDFNXRYKDXZOF-WBADGQHESA-N. The full InChI is InChI=1S/C26H31NO7/c1-4-11-20(28)22(27-25(30)32-16-18-12-7-5-8-13-18)23-21(33-26(2,3)34-23)17-31-24(29)19-14-9-6-10-15-19/h4-10,12-15,20-23,28H,1,11,16-17H2,2-3H3,(H,27,30)/t20-,21+,22+,23+/m0/s1.
What are the key properties of [(4R,5S)-5-[(1R,2S)-2-hydroxy-1-(phenylmethoxycarbonylamino)pent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate?
[(4R,5S)-5-[(1R,2S)-2-hydroxy-1-(phenylmethoxycarbonylamino)pent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate has a molecular weight of 469.53 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-[(1R,2S)-2-hydroxy-1-(phenylmethoxycarbonylamino)pent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate is sourced from PubChem (CID 42646422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).