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

C20H27NO6 — CID 134294332

IUPACtert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitroethenyl]-3,4-dihydrochromen-6-yl] carbonate
SMILESCc1c(C)c2c(c(C)c1OC(=O)OC(C)(C)C)CCC(C)(/C=C/[N+](=O)[O-])O2
InChIInChI=1S/C20H27NO6/c1-12-13(2)17-15(8-9-20(7,26-17)10-11-21(23)24)14(3)16(12)25-18(22)27-19(4,5)6/h10-11H,8-9H2,1-7H3/b11-10+
InChIKeyLWBCWCNLLXFJLL-ZHACJKMWSA-N
MW377.44 g/mol
LogP4.80
Rot. Bonds3

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

tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitroethenyl]-3,4-dihydrochromen-6-yl] carbonate (PubChem CID 134294332) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitroethenyl]-3,4-dihydrochromen-6-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitroethenyl]-3,4-dihydrochromen-6-yl] carbonate
PubChem CID134294332
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Nametert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitroethenyl]-3,4-dihydrochromen-6-yl] carbonate
SMILESCc1c(C)c2c(c(C)c1OC(=O)OC(C)(C)C)CCC(C)(/C=C/[N+](=O)[O-])O2
InChIInChI=1S/C20H27NO6/c1-12-13(2)17-15(8-9-20(7,26-17)10-11-21(23)24)14(3)16(12)25-18(22)27-19(4,5)6/h10-11H,8-9H2,1-7H3/b11-10+
InChIKeyLWBCWCNLLXFJLL-ZHACJKMWSA-N
XLogP4.80
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.80
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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Related Compounds

tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitropent-1-enyl]-3,4-dihydrochromen-6-yl] carbonate
CID 134294333
2-[[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid
CID 20632883
[2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate
CID 21432281
[3-tert-butyl-2,5,7,8-tetramethyl-2-(5-nitrohex-4-enyl)-3,4-dihydrochromen-6-yl] hydrogen carbonate
CID 134280443
ethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate
CID 19024073
(2S)-2,5,7,8-tetramethyl-6-phosphanyloxy-3,4-dihydrochromene-2-carbaldehyde;[(2S)-2,5,7,8-tetramethyl-6-phosphanyloxy-3,4-dihydrochromen-2-yl]methanol
CID 161452701
2,5,7,8-tetramethyl-2-[(E)-2-phenylethenyl]-3,4-dihydrochromen-6-ol
CID 11645227
(3,4-dihydroxy-3-methylbutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate
CID 19900609
tert-butyl 2-[2-[6-(methoxymethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethoxy]acetate
CID 22417422
[2-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] ethyl carbonate
CID 19024035
2,5,7,8-tetramethyl-2-[(Z)-2-nitrotridec-1-enyl]-3,4-dihydrochromen-6-ol
CID 134280411
[2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] 2-aminoacetate;hydrochloride
CID 10164844

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitroethenyl]-3,4-dihydrochromen-6-yl] carbonate?
The IUPAC name of tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitroethenyl]-3,4-dihydrochromen-6-yl] carbonate (CID 134294332) is tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitroethenyl]-3,4-dihydrochromen-6-yl] carbonate.
What is the SMILES notation for tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitroethenyl]-3,4-dihydrochromen-6-yl] carbonate?
The canonical SMILES for tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitroethenyl]-3,4-dihydrochromen-6-yl] carbonate is Cc1c(C)c2c(c(C)c1OC(=O)OC(C)(C)C)CCC(C)(/C=C/[N+](=O)[O-])O2.
What is the InChIKey of tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitroethenyl]-3,4-dihydrochromen-6-yl] carbonate?
The InChIKey is LWBCWCNLLXFJLL-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H27NO6/c1-12-13(2)17-15(8-9-20(7,26-17)10-11-21(23)24)14(3)16(12)25-18(22)27-19(4,5)6/h10-11H,8-9H2,1-7H3/b11-10+.
What are the key properties of tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitroethenyl]-3,4-dihydrochromen-6-yl] carbonate?
tert-butyl [2,5,7,8-tetramethyl-2-[(E)-2-nitroethenyl]-3,4-dihydrochromen-6-yl] carbonate has a molecular weight of 377.44 g/mol, XLogP of 4.80, 3 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-nitroethenyl]-3,4-dihydrochromen-6-yl] carbonate is sourced from PubChem (CID 134294332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).