[(10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2-propylpentanoate

C32H49NO7 — CID 90376718

IUPAC[(10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2-propylpentanoate
SMILESCCCC(CCC)C(=O)Oc1cc(C(C)(C)CCCCCCO[N+](=O)[O-])cc2c1[C@@H]1CC(=O)CCC1C(C)(C)O2
InChIInChI=1S/C32H49NO7/c1-7-13-22(14-8-2)30(35)39-27-19-23(31(3,4)17-11-9-10-12-18-38-33(36)37)20-28-29(27)25-21-24(34)15-16-26(25)32(5,6)40-28/h19-20,22,25-26H,7-18,21H2,1-6H3/t25-,26?/m1/s1
InChIKeyPGSZJNZHPJQGTC-DCWQJPKNSA-N
MW559.74 g/mol
LogP7.87
Rot. Bonds15

About [(10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2-propylpentanoate

[(10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2-propylpentanoate (PubChem CID 90376718) has the molecular formula C32H49NO7 and a molecular weight of 559.74 g/mol. Its IUPAC name is [(10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2-propylpentanoate.

Molecular Properties

Compound Name[(10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2-propylpentanoate
PubChem CID90376718
Molecular FormulaC32H49NO7
Molecular Weight559.74 g/mol
Exact Mass559.35
IUPAC Name[(10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2-propylpentanoate
SMILESCCCC(CCC)C(=O)Oc1cc(C(C)(C)CCCCCCO[N+](=O)[O-])cc2c1[C@@H]1CC(=O)CCC1C(C)(C)O2
InChIInChI=1S/C32H49NO7/c1-7-13-22(14-8-2)30(35)39-27-19-23(31(3,4)17-11-9-10-12-18-38-33(36)37)20-28-29(27)25-21-24(34)15-16-26(25)32(5,6)40-28/h19-20,22,25-26H,7-18,21H2,1-6H3/t25-,26?/m1/s1
InChIKeyPGSZJNZHPJQGTC-DCWQJPKNSA-N
XLogP7.87
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.74
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2-propylpentanoate?
The IUPAC name of [(10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2-propylpentanoate (CID 90376718) is [(10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2-propylpentanoate.
What is the SMILES notation for [(10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2-propylpentanoate?
The canonical SMILES for [(10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2-propylpentanoate is CCCC(CCC)C(=O)Oc1cc(C(C)(C)CCCCCCO[N+](=O)[O-])cc2c1[C@@H]1CC(=O)CCC1C(C)(C)O2.
What is the InChIKey of [(10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2-propylpentanoate?
The InChIKey is PGSZJNZHPJQGTC-DCWQJPKNSA-N. The full InChI is InChI=1S/C32H49NO7/c1-7-13-22(14-8-2)30(35)39-27-19-23(31(3,4)17-11-9-10-12-18-38-33(36)37)20-28-29(27)25-21-24(34)15-16-26(25)32(5,6)40-28/h19-20,22,25-26H,7-18,21H2,1-6H3/t25-,26?/m1/s1.
What are the key properties of [(10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2-propylpentanoate?
[(10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2-propylpentanoate has a molecular weight of 559.74 g/mol, XLogP of 7.87, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2-propylpentanoate is sourced from PubChem (CID 90376718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).