sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-5-oxo-1,2-dihydropyrrol-3-olate

C26H32NNaO9 — CID 23703106

IUPACsodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-5-oxo-1,2-dihydropyrrol-3-olate
SMILESCOC(=O)C1C(C)OC2(C)CC(=O)C3OC12OC(C(C)/C=C(C)/C=C/C(=O)C1=C([O-])CNC1=O)C3C.[Na+]
InChIInChI=1S/C26H33NO9.Na/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)21-14(3)22-17(29)10-25(5)26(35-21,36-22)20(15(4)34-25)24(32)33-6;/h7-9,13-15,20-22,30H,10-11H2,1-6H3,(H,27,31);/q;+1/p-1/b8-7+,12-9+;
InChIKeyMRAIHVWHJRAYJO-VUJHDSQQSA-M
MW525.53 g/mol
LogP-2.50
Rot. Bonds6

About sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-5-oxo-1,2-dihydropyrrol-3-olate

sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-5-oxo-1,2-dihydropyrrol-3-olate (PubChem CID 23703106) has the molecular formula C26H32NNaO9 and a molecular weight of 525.53 g/mol. Its IUPAC name is sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-5-oxo-1,2-dihydropyrrol-3-olate.

Molecular Properties

Compound Namesodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-5-oxo-1,2-dihydropyrrol-3-olate
PubChem CID23703106
Molecular FormulaC26H32NNaO9
Molecular Weight525.53 g/mol
Exact Mass525.20
IUPAC Namesodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-5-oxo-1,2-dihydropyrrol-3-olate
SMILESCOC(=O)C1C(C)OC2(C)CC(=O)C3OC12OC(C(C)/C=C(C)/C=C/C(=O)C1=C([O-])CNC1=O)C3C.[Na+]
InChIInChI=1S/C26H33NO9.Na/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)21-14(3)22-17(29)10-25(5)26(35-21,36-22)20(15(4)34-25)24(32)33-6;/h7-9,13-15,20-22,30H,10-11H2,1-6H3,(H,27,31);/q;+1/p-1/b8-7+,12-9+;
InChIKeyMRAIHVWHJRAYJO-VUJHDSQQSA-M
XLogP-2.50
TPSA140.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 5-2.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-5-oxo-1,2-dihydropyrrol-3-olate?
The IUPAC name of sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-5-oxo-1,2-dihydropyrrol-3-olate (CID 23703106) is sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-5-oxo-1,2-dihydropyrrol-3-olate.
What is the SMILES notation for sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-5-oxo-1,2-dihydropyrrol-3-olate?
The canonical SMILES for sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-5-oxo-1,2-dihydropyrrol-3-olate is COC(=O)C1C(C)OC2(C)CC(=O)C3OC12OC(C(C)/C=C(C)/C=C/C(=O)C1=C([O-])CNC1=O)C3C.[Na+].
What is the InChIKey of sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-5-oxo-1,2-dihydropyrrol-3-olate?
The InChIKey is MRAIHVWHJRAYJO-VUJHDSQQSA-M. The full InChI is InChI=1S/C26H33NO9.Na/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)21-14(3)22-17(29)10-25(5)26(35-21,36-22)20(15(4)34-25)24(32)33-6;/h7-9,13-15,20-22,30H,10-11H2,1-6H3,(H,27,31);/q;+1/p-1/b8-7+,12-9+;.
What are the key properties of sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-5-oxo-1,2-dihydropyrrol-3-olate?
sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-5-oxo-1,2-dihydropyrrol-3-olate has a molecular weight of 525.53 g/mol, XLogP of -2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(2E,4E)-6-(2-methoxycarbonyl-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-10-yl)-4-methylhepta-2,4-dienoyl]-5-oxo-1,2-dihydropyrrol-3-olate is sourced from PubChem (CID 23703106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).