10,10,16-trimethyl-6-(4-nitrophenyl)-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,16-hexaene-4,18-dione

C24H17NO7 — CID 90744160

IUPAC10,10,16-trimethyl-6-(4-nitrophenyl)-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,16-hexaene-4,18-dione
SMILESCc1cc(=O)c2c(o1)c1c(c3c(-c4ccc([N+](=O)[O-])cc4)cc(=O)oc32)OC(C)(C)C=C1
InChIInChI=1S/C24H17NO7/c1-12-10-17(26)20-21(30-12)15-8-9-24(2,3)32-22(15)19-16(11-18(27)31-23(19)20)13-4-6-14(7-5-13)25(28)29/h4-11H,1-3H3
InChIKeyHARSCIHTYPHELT-UHFFFAOYSA-N
MW431.40 g/mol
LogP4.97
Rot. Bonds2

About 10,10,16-trimethyl-6-(4-nitrophenyl)-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,16-hexaene-4,18-dione

10,10,16-trimethyl-6-(4-nitrophenyl)-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,16-hexaene-4,18-dione (PubChem CID 90744160) has the molecular formula C24H17NO7 and a molecular weight of 431.40 g/mol. Its IUPAC name is 10,10,16-trimethyl-6-(4-nitrophenyl)-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,16-hexaene-4,18-dione.

Molecular Properties

Compound Name10,10,16-trimethyl-6-(4-nitrophenyl)-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,16-hexaene-4,18-dione
PubChem CID90744160
Molecular FormulaC24H17NO7
Molecular Weight431.40 g/mol
Exact Mass431.10
IUPAC Name10,10,16-trimethyl-6-(4-nitrophenyl)-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,16-hexaene-4,18-dione
SMILESCc1cc(=O)c2c(o1)c1c(c3c(-c4ccc([N+](=O)[O-])cc4)cc(=O)oc32)OC(C)(C)C=C1
InChIInChI=1S/C24H17NO7/c1-12-10-17(26)20-21(30-12)15-8-9-24(2,3)32-22(15)19-16(11-18(27)31-23(19)20)13-4-6-14(7-5-13)25(28)29/h4-11H,1-3H3
InChIKeyHARSCIHTYPHELT-UHFFFAOYSA-N
XLogP4.97
TPSA112.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10,10,16-trimethyl-6-(4-nitrophenyl)-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,16-hexaene-4,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,10,16-trimethyl-6-(4-nitrophenyl)-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,16-hexaene-4,18-dione?
The IUPAC name of 10,10,16-trimethyl-6-(4-nitrophenyl)-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,16-hexaene-4,18-dione (CID 90744160) is 10,10,16-trimethyl-6-(4-nitrophenyl)-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,16-hexaene-4,18-dione.
What is the SMILES notation for 10,10,16-trimethyl-6-(4-nitrophenyl)-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,16-hexaene-4,18-dione?
The canonical SMILES for 10,10,16-trimethyl-6-(4-nitrophenyl)-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,16-hexaene-4,18-dione is Cc1cc(=O)c2c(o1)c1c(c3c(-c4ccc([N+](=O)[O-])cc4)cc(=O)oc32)OC(C)(C)C=C1.
What is the InChIKey of 10,10,16-trimethyl-6-(4-nitrophenyl)-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,16-hexaene-4,18-dione?
The InChIKey is HARSCIHTYPHELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO7/c1-12-10-17(26)20-21(30-12)15-8-9-24(2,3)32-22(15)19-16(11-18(27)31-23(19)20)13-4-6-14(7-5-13)25(28)29/h4-11H,1-3H3.
What are the key properties of 10,10,16-trimethyl-6-(4-nitrophenyl)-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,16-hexaene-4,18-dione?
10,10,16-trimethyl-6-(4-nitrophenyl)-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,16-hexaene-4,18-dione has a molecular weight of 431.40 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10,16-trimethyl-6-(4-nitrophenyl)-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,16-hexaene-4,18-dione is sourced from PubChem (CID 90744160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).