[(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] 4-nitrobenzoate

C26H31NO9 — CID 71663440

IUPAC[(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] 4-nitrobenzoate
SMILESC=CCOC(=O)OC(=C)/C(C)=C/[C@@H]1OC(C)(C)O[C@H]1C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=C)C
InChIInChI=1S/C26H31NO9/c1-8-13-32-25(29)33-18(5)17(4)14-22-23(36-26(6,7)35-22)15-21(16(2)3)34-24(28)19-9-11-20(12-10-19)27(30)31/h8-12,14,21-23H,1-2,5,13,15H2,3-4,6-7H3/b17-14+/t21-,22+,23+/m1/s1
InChIKeyGKTBHLFLXXVEDP-FIOXGUSQSA-N
MW501.53 g/mol
LogP5.41
Rot. Bonds11

About [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] 4-nitrobenzoate

[(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] 4-nitrobenzoate (PubChem CID 71663440) has the molecular formula C26H31NO9 and a molecular weight of 501.53 g/mol. Its IUPAC name is [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] 4-nitrobenzoate
PubChem CID71663440
Molecular FormulaC26H31NO9
Molecular Weight501.53 g/mol
Exact Mass501.20
IUPAC Name[(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] 4-nitrobenzoate
SMILESC=CCOC(=O)OC(=C)/C(C)=C/[C@@H]1OC(C)(C)O[C@H]1C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=C)C
InChIInChI=1S/C26H31NO9/c1-8-13-32-25(29)33-18(5)17(4)14-22-23(36-26(6,7)35-22)15-21(16(2)3)34-24(28)19-9-11-20(12-10-19)27(30)31/h8-12,14,21-23H,1-2,5,13,15H2,3-4,6-7H3/b17-14+/t21-,22+,23+/m1/s1
InChIKeyGKTBHLFLXXVEDP-FIOXGUSQSA-N
XLogP5.41
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] 4-nitrobenzoate with MolForge

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Related Compounds

[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] 4-nitrobenzoate
CID 11110440
[(3aS,5R,5aR,9aS,9bS)-2,2,5a,9-tetramethyl-8-prop-2-enoxycarbonyloxy-4,5,6,7,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-5-yl] 4-nitrobenzoate
CID 71663441
[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate
CID 134845532
[(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate
CID 98528602
[(S)-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypent-4-enyl]-1,3-dioxolan-4-yl]-phenylmethyl] 4-nitrobenzoate
CID 24767032
prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate
CID 15093892
[(4S)-hept-1-en-4-yl] 4-nitrobenzoate
CID 10106809
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
but-3-enoyl 4-nitrobenzoate
CID 174533485
(4-nitrophenyl)methyl prop-2-enyl carbonate
CID 66609999
pentan-3-yl 4-nitrobenzoate
CID 91720901
butan-2-yl 4-nitrobenzoate
CID 591695

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] 4-nitrobenzoate?
The IUPAC name of [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] 4-nitrobenzoate (CID 71663440) is [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] 4-nitrobenzoate?
The canonical SMILES for [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] 4-nitrobenzoate is C=CCOC(=O)OC(=C)/C(C)=C/[C@@H]1OC(C)(C)O[C@H]1C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=C)C.
What is the InChIKey of [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] 4-nitrobenzoate?
The InChIKey is GKTBHLFLXXVEDP-FIOXGUSQSA-N. The full InChI is InChI=1S/C26H31NO9/c1-8-13-32-25(29)33-18(5)17(4)14-22-23(36-26(6,7)35-22)15-21(16(2)3)34-24(28)19-9-11-20(12-10-19)27(30)31/h8-12,14,21-23H,1-2,5,13,15H2,3-4,6-7H3/b17-14+/t21-,22+,23+/m1/s1.
What are the key properties of [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] 4-nitrobenzoate?
[(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] 4-nitrobenzoate has a molecular weight of 501.53 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(1E)-2-methyl-3-prop-2-enoxycarbonyloxybuta-1,3-dienyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 71663440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).