[(3R,4S)-4-tert-butyl-3-hydroxy-2,2-dimethyl-7-nitro-3-(2-phenylethyl)chromen-4-yl] carbamate

C24H30N2O6 — CID 142686566

IUPAC[(3R,4S)-4-tert-butyl-3-hydroxy-2,2-dimethyl-7-nitro-3-(2-phenylethyl)chromen-4-yl] carbamate
SMILESCC1(C)Oc2cc([N+](=O)[O-])ccc2[C@@](OC(N)=O)(C(C)(C)C)[C@@]1(O)CCc1ccccc1
InChIInChI=1S/C24H30N2O6/c1-21(2,3)24(32-20(25)27)18-12-11-17(26(29)30)15-19(18)31-22(4,5)23(24,28)14-13-16-9-7-6-8-10-16/h6-12,15,28H,13-14H2,1-5H3,(H2,25,27)/t23-,24-/m1/s1
InChIKeyFZFDOPPTCFUPRX-DNQXCXABSA-N
MW442.51 g/mol
LogP4.47
Rot. Bonds5

About [(3R,4S)-4-tert-butyl-3-hydroxy-2,2-dimethyl-7-nitro-3-(2-phenylethyl)chromen-4-yl] carbamate

[(3R,4S)-4-tert-butyl-3-hydroxy-2,2-dimethyl-7-nitro-3-(2-phenylethyl)chromen-4-yl] carbamate (PubChem CID 142686566) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is [(3R,4S)-4-tert-butyl-3-hydroxy-2,2-dimethyl-7-nitro-3-(2-phenylethyl)chromen-4-yl] carbamate.

Molecular Properties

Compound Name[(3R,4S)-4-tert-butyl-3-hydroxy-2,2-dimethyl-7-nitro-3-(2-phenylethyl)chromen-4-yl] carbamate
PubChem CID142686566
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name[(3R,4S)-4-tert-butyl-3-hydroxy-2,2-dimethyl-7-nitro-3-(2-phenylethyl)chromen-4-yl] carbamate
SMILESCC1(C)Oc2cc([N+](=O)[O-])ccc2[C@@](OC(N)=O)(C(C)(C)C)[C@@]1(O)CCc1ccccc1
InChIInChI=1S/C24H30N2O6/c1-21(2,3)24(32-20(25)27)18-12-11-17(26(29)30)15-19(18)31-22(4,5)23(24,28)14-13-16-9-7-6-8-10-16/h6-12,15,28H,13-14H2,1-5H3,(H2,25,27)/t23-,24-/m1/s1
InChIKeyFZFDOPPTCFUPRX-DNQXCXABSA-N
XLogP4.47
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.47
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-tert-butyl-3-hydroxy-2,2-dimethyl-7-nitro-3-(2-phenylethyl)chromen-4-yl] carbamate?
The IUPAC name of [(3R,4S)-4-tert-butyl-3-hydroxy-2,2-dimethyl-7-nitro-3-(2-phenylethyl)chromen-4-yl] carbamate (CID 142686566) is [(3R,4S)-4-tert-butyl-3-hydroxy-2,2-dimethyl-7-nitro-3-(2-phenylethyl)chromen-4-yl] carbamate.
What is the SMILES notation for [(3R,4S)-4-tert-butyl-3-hydroxy-2,2-dimethyl-7-nitro-3-(2-phenylethyl)chromen-4-yl] carbamate?
The canonical SMILES for [(3R,4S)-4-tert-butyl-3-hydroxy-2,2-dimethyl-7-nitro-3-(2-phenylethyl)chromen-4-yl] carbamate is CC1(C)Oc2cc([N+](=O)[O-])ccc2[C@@](OC(N)=O)(C(C)(C)C)[C@@]1(O)CCc1ccccc1.
What is the InChIKey of [(3R,4S)-4-tert-butyl-3-hydroxy-2,2-dimethyl-7-nitro-3-(2-phenylethyl)chromen-4-yl] carbamate?
The InChIKey is FZFDOPPTCFUPRX-DNQXCXABSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-21(2,3)24(32-20(25)27)18-12-11-17(26(29)30)15-19(18)31-22(4,5)23(24,28)14-13-16-9-7-6-8-10-16/h6-12,15,28H,13-14H2,1-5H3,(H2,25,27)/t23-,24-/m1/s1.
What are the key properties of [(3R,4S)-4-tert-butyl-3-hydroxy-2,2-dimethyl-7-nitro-3-(2-phenylethyl)chromen-4-yl] carbamate?
[(3R,4S)-4-tert-butyl-3-hydroxy-2,2-dimethyl-7-nitro-3-(2-phenylethyl)chromen-4-yl] carbamate has a molecular weight of 442.51 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-tert-butyl-3-hydroxy-2,2-dimethyl-7-nitro-3-(2-phenylethyl)chromen-4-yl] carbamate is sourced from PubChem (CID 142686566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).