tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitropent-1-enyl]-3,4-dihydrochromen-6-yl] carbonate

C23H33NO6 — CID 134294333

IUPACtert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitropent-1-enyl]-3,4-dihydrochromen-6-yl] carbonate
SMILESCCC/C(=C\C1(C)CCc2c(C)c(OC(=O)OC(C)(C)C)c(C)c(C)c2O1)[N+](=O)[O-]
InChIInChI=1S/C23H33NO6/c1-9-10-17(24(26)27)13-23(8)12-11-18-16(4)19(14(2)15(3)20(18)29-23)28-21(25)30-22(5,6)7/h13H,9-12H2,1-8H3/b17-13+
InChIKeyCWZYMCYCNBCZHS-GHRIWEEISA-N
MW419.52 g/mol
LogP5.97
Rot. Bonds5

About tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitropent-1-enyl]-3,4-dihydrochromen-6-yl] carbonate

tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitropent-1-enyl]-3,4-dihydrochromen-6-yl] carbonate (PubChem CID 134294333) has the molecular formula C23H33NO6 and a molecular weight of 419.52 g/mol. Its IUPAC name is tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitropent-1-enyl]-3,4-dihydrochromen-6-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitropent-1-enyl]-3,4-dihydrochromen-6-yl] carbonate
PubChem CID134294333
Molecular FormulaC23H33NO6
Molecular Weight419.52 g/mol
Exact Mass419.23
IUPAC Nametert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitropent-1-enyl]-3,4-dihydrochromen-6-yl] carbonate
SMILESCCC/C(=C\C1(C)CCc2c(C)c(OC(=O)OC(C)(C)C)c(C)c(C)c2O1)[N+](=O)[O-]
InChIInChI=1S/C23H33NO6/c1-9-10-17(24(26)27)13-23(8)12-11-18-16(4)19(14(2)15(3)20(18)29-23)28-21(25)30-22(5,6)7/h13H,9-12H2,1-8H3/b17-13+
InChIKeyCWZYMCYCNBCZHS-GHRIWEEISA-N
XLogP5.97
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitropent-1-enyl]-3,4-dihydrochromen-6-yl] carbonate?
The IUPAC name of tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitropent-1-enyl]-3,4-dihydrochromen-6-yl] carbonate (CID 134294333) is tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitropent-1-enyl]-3,4-dihydrochromen-6-yl] carbonate.
What is the SMILES notation for tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitropent-1-enyl]-3,4-dihydrochromen-6-yl] carbonate?
The canonical SMILES for tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitropent-1-enyl]-3,4-dihydrochromen-6-yl] carbonate is CCC/C(=C\C1(C)CCc2c(C)c(OC(=O)OC(C)(C)C)c(C)c(C)c2O1)[N+](=O)[O-].
What is the InChIKey of tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitropent-1-enyl]-3,4-dihydrochromen-6-yl] carbonate?
The InChIKey is CWZYMCYCNBCZHS-GHRIWEEISA-N. The full InChI is InChI=1S/C23H33NO6/c1-9-10-17(24(26)27)13-23(8)12-11-18-16(4)19(14(2)15(3)20(18)29-23)28-21(25)30-22(5,6)7/h13H,9-12H2,1-8H3/b17-13+.
What are the key properties of tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitropent-1-enyl]-3,4-dihydrochromen-6-yl] carbonate?
tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitropent-1-enyl]-3,4-dihydrochromen-6-yl] carbonate has a molecular weight of 419.52 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitropent-1-enyl]-3,4-dihydrochromen-6-yl] carbonate is sourced from PubChem (CID 134294333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).