[(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate

C25H29NO7 — CID 10647423

IUPAC[(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate
SMILESC[C@@H](/C=C\C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1COC(C)(C)O1)OCc1ccccc1
InChIInChI=1S/C25H29NO7/c1-18(30-16-19-9-5-4-6-10-19)8-7-11-22(23-17-31-25(2,3)33-23)32-24(27)20-12-14-21(15-13-20)26(28)29/h4-10,12-15,18,22-23H,11,16-17H2,1-3H3/b8-7-/t18-,22-,23-/m0/s1
InChIKeySDWDDQKVMRTGKW-HPICATONSA-N
MW455.51 g/mol
LogP4.82
Rot. Bonds10

About [(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate

[(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate (PubChem CID 10647423) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is [(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate
PubChem CID10647423
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Name[(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate
SMILESC[C@@H](/C=C\C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1COC(C)(C)O1)OCc1ccccc1
InChIInChI=1S/C25H29NO7/c1-18(30-16-19-9-5-4-6-10-19)8-7-11-22(23-17-31-25(2,3)33-23)32-24(27)20-12-14-21(15-13-20)26(28)29/h4-10,12-15,18,22-23H,11,16-17H2,1-3H3/b8-7-/t18-,22-,23-/m0/s1
InChIKeySDWDDQKVMRTGKW-HPICATONSA-N
XLogP4.82
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.82
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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Frequently Asked Questions

What is the IUPAC name of [(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate?
The IUPAC name of [(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate (CID 10647423) is [(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate.
What is the SMILES notation for [(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate?
The canonical SMILES for [(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate is C[C@@H](/C=C\C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1COC(C)(C)O1)OCc1ccccc1.
What is the InChIKey of [(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate?
The InChIKey is SDWDDQKVMRTGKW-HPICATONSA-N. The full InChI is InChI=1S/C25H29NO7/c1-18(30-16-19-9-5-4-6-10-19)8-7-11-22(23-17-31-25(2,3)33-23)32-24(27)20-12-14-21(15-13-20)26(28)29/h4-10,12-15,18,22-23H,11,16-17H2,1-3H3/b8-7-/t18-,22-,23-/m0/s1.
What are the key properties of [(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate?
[(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate has a molecular weight of 455.51 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate is sourced from PubChem (CID 10647423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).