[4-hydroxy-2-methyl-2-[(4-nitrophenoxy)methyl]-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-yl] acetate

C27H35NO7 — CID 19822174

IUPAC[4-hydroxy-2-methyl-2-[(4-nitrophenoxy)methyl]-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1C(C)(C)CC(C)(C)C)OC(C)(COc1ccc([N+](=O)[O-])cc1)CC2O
InChIInChI=1S/C27H35NO7/c1-17(29)34-24-12-20-22(30)14-27(7,16-33-19-10-8-18(9-11-19)28(31)32)35-23(20)13-21(24)26(5,6)15-25(2,3)4/h8-13,22,30H,14-16H2,1-7H3
InChIKeySYQOLNBJJDLUAH-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.89
Rot. Bonds7

About [4-hydroxy-2-methyl-2-[(4-nitrophenoxy)methyl]-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-yl] acetate

[4-hydroxy-2-methyl-2-[(4-nitrophenoxy)methyl]-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-yl] acetate (PubChem CID 19822174) has the molecular formula C27H35NO7 and a molecular weight of 485.58 g/mol. Its IUPAC name is [4-hydroxy-2-methyl-2-[(4-nitrophenoxy)methyl]-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[4-hydroxy-2-methyl-2-[(4-nitrophenoxy)methyl]-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-yl] acetate
PubChem CID19822174
Molecular FormulaC27H35NO7
Molecular Weight485.58 g/mol
Exact Mass485.24
IUPAC Name[4-hydroxy-2-methyl-2-[(4-nitrophenoxy)methyl]-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1C(C)(C)CC(C)(C)C)OC(C)(COc1ccc([N+](=O)[O-])cc1)CC2O
InChIInChI=1S/C27H35NO7/c1-17(29)34-24-12-20-22(30)14-27(7,16-33-19-10-8-18(9-11-19)28(31)32)35-23(20)13-21(24)26(5,6)15-25(2,3)4/h8-13,22,30H,14-16H2,1-7H3
InChIKeySYQOLNBJJDLUAH-UHFFFAOYSA-N
XLogP5.89
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-methyl-2-[(4-nitrophenoxy)methyl]-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [4-hydroxy-2-methyl-2-[(4-nitrophenoxy)methyl]-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-yl] acetate (CID 19822174) is [4-hydroxy-2-methyl-2-[(4-nitrophenoxy)methyl]-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [4-hydroxy-2-methyl-2-[(4-nitrophenoxy)methyl]-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [4-hydroxy-2-methyl-2-[(4-nitrophenoxy)methyl]-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-yl] acetate is CC(=O)Oc1cc2c(cc1C(C)(C)CC(C)(C)C)OC(C)(COc1ccc([N+](=O)[O-])cc1)CC2O.
What is the InChIKey of [4-hydroxy-2-methyl-2-[(4-nitrophenoxy)methyl]-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is SYQOLNBJJDLUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO7/c1-17(29)34-24-12-20-22(30)14-27(7,16-33-19-10-8-18(9-11-19)28(31)32)35-23(20)13-21(24)26(5,6)15-25(2,3)4/h8-13,22,30H,14-16H2,1-7H3.
What are the key properties of [4-hydroxy-2-methyl-2-[(4-nitrophenoxy)methyl]-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-yl] acetate?
[4-hydroxy-2-methyl-2-[(4-nitrophenoxy)methyl]-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 485.58 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-methyl-2-[(4-nitrophenoxy)methyl]-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 19822174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).