[(S)-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypent-4-enyl]-1,3-dioxolan-4-yl]-phenylmethyl] 4-nitrobenzoate

C31H33NO7 — CID 24767032

IUPAC[(S)-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypent-4-enyl]-1,3-dioxolan-4-yl]-phenylmethyl] 4-nitrobenzoate
SMILESC=CCC[C@H](OCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C31H33NO7/c1-4-5-16-26(36-21-22-12-8-6-9-13-22)28-29(39-31(2,3)38-28)27(23-14-10-7-11-15-23)37-30(33)24-17-19-25(20-18-24)32(34)35/h4,6-15,17-20,26-29H,1,5,16,21H2,2-3H3/t26-,27-,28+,29+/m0/s1
InChIKeyOQWFWOXLEQVUDV-QUAHOIDUSA-N
MW531.61 g/mol
LogP6.56
Rot. Bonds12

About [(S)-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypent-4-enyl]-1,3-dioxolan-4-yl]-phenylmethyl] 4-nitrobenzoate

[(S)-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypent-4-enyl]-1,3-dioxolan-4-yl]-phenylmethyl] 4-nitrobenzoate (PubChem CID 24767032) has the molecular formula C31H33NO7 and a molecular weight of 531.61 g/mol. Its IUPAC name is [(S)-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypent-4-enyl]-1,3-dioxolan-4-yl]-phenylmethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(S)-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypent-4-enyl]-1,3-dioxolan-4-yl]-phenylmethyl] 4-nitrobenzoate
PubChem CID24767032
Molecular FormulaC31H33NO7
Molecular Weight531.61 g/mol
Exact Mass531.23
IUPAC Name[(S)-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypent-4-enyl]-1,3-dioxolan-4-yl]-phenylmethyl] 4-nitrobenzoate
SMILESC=CCC[C@H](OCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C31H33NO7/c1-4-5-16-26(36-21-22-12-8-6-9-13-22)28-29(39-31(2,3)38-28)27(23-14-10-7-11-15-23)37-30(33)24-17-19-25(20-18-24)32(34)35/h4,6-15,17-20,26-29H,1,5,16,21H2,2-3H3/t26-,27-,28+,29+/m0/s1
InChIKeyOQWFWOXLEQVUDV-QUAHOIDUSA-N
XLogP6.56
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate
CID 10647423
[(1R,2R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadecan-2-yl] 4-nitrobenzoate
CID 11490543
[(2R)-2-[(4S,5R)-5-[bis(benzylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrophenyl)sulfonyloxyethyl] 4-nitrobenzoate
CID 99653459
[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
CID 99684130
[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate
CID 68798263
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol
CID 54327458
1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 4-nitrobenzoate
CID 138675109
(3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one
CID 102383826
[(4S)-hept-1-en-4-yl] 4-nitrobenzoate
CID 10106809
[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate
CID 134845532
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
bis[(4-nitrophenyl)-[(3S)-3-phenyloxiran-2-yl]methyl] carbonate
CID 87061179

Frequently Asked Questions

What is the IUPAC name of [(S)-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypent-4-enyl]-1,3-dioxolan-4-yl]-phenylmethyl] 4-nitrobenzoate?
The IUPAC name of [(S)-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypent-4-enyl]-1,3-dioxolan-4-yl]-phenylmethyl] 4-nitrobenzoate (CID 24767032) is [(S)-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypent-4-enyl]-1,3-dioxolan-4-yl]-phenylmethyl] 4-nitrobenzoate.
What is the SMILES notation for [(S)-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypent-4-enyl]-1,3-dioxolan-4-yl]-phenylmethyl] 4-nitrobenzoate?
The canonical SMILES for [(S)-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypent-4-enyl]-1,3-dioxolan-4-yl]-phenylmethyl] 4-nitrobenzoate is C=CCC[C@H](OCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of [(S)-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypent-4-enyl]-1,3-dioxolan-4-yl]-phenylmethyl] 4-nitrobenzoate?
The InChIKey is OQWFWOXLEQVUDV-QUAHOIDUSA-N. The full InChI is InChI=1S/C31H33NO7/c1-4-5-16-26(36-21-22-12-8-6-9-13-22)28-29(39-31(2,3)38-28)27(23-14-10-7-11-15-23)37-30(33)24-17-19-25(20-18-24)32(34)35/h4,6-15,17-20,26-29H,1,5,16,21H2,2-3H3/t26-,27-,28+,29+/m0/s1.
What are the key properties of [(S)-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypent-4-enyl]-1,3-dioxolan-4-yl]-phenylmethyl] 4-nitrobenzoate?
[(S)-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypent-4-enyl]-1,3-dioxolan-4-yl]-phenylmethyl] 4-nitrobenzoate has a molecular weight of 531.61 g/mol, XLogP of 6.56, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypent-4-enyl]-1,3-dioxolan-4-yl]-phenylmethyl] 4-nitrobenzoate is sourced from PubChem (CID 24767032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).