(2E,4E,6E)-7-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid

C27H38O5S — CID 5312121

IUPAC(2E,4E,6E)-7-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid
SMILESCCCCCCCOc1cc2c(cc1/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCS2(=O)=O
InChIInChI=1S/C27H38O5S/c1-6-7-8-9-10-15-32-24-19-25-23(27(4,5)14-16-33(25,30)31)18-22(24)21(3)13-11-12-20(2)17-26(28)29/h11-13,17-19H,6-10,14-16H2,1-5H3,(H,28,29)/b12-11+,20-17+,21-13+
InChIKeyDAQXGPCMSTXZBM-BAKLMJQHSA-N
MW474.66 g/mol
LogP6.48
Rot. Bonds11

About (2E,4E,6E)-7-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid

(2E,4E,6E)-7-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid (PubChem CID 5312121) has the molecular formula C27H38O5S and a molecular weight of 474.66 g/mol. Its IUPAC name is (2E,4E,6E)-7-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid
PubChem CID5312121
Molecular FormulaC27H38O5S
Molecular Weight474.66 g/mol
Exact Mass474.24
IUPAC Name(2E,4E,6E)-7-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid
SMILESCCCCCCCOc1cc2c(cc1/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCS2(=O)=O
InChIInChI=1S/C27H38O5S/c1-6-7-8-9-10-15-32-24-19-25-23(27(4,5)14-16-33(25,30)31)18-22(24)21(3)13-11-12-20(2)17-26(28)29/h11-13,17-19H,6-10,14-16H2,1-5H3,(H,28,29)/b12-11+,20-17+,21-13+
InChIKeyDAQXGPCMSTXZBM-BAKLMJQHSA-N
XLogP6.48
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid (CID 5312121) is (2E,4E,6E)-7-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid is CCCCCCCOc1cc2c(cc1/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCS2(=O)=O.
What is the InChIKey of (2E,4E,6E)-7-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid?
The InChIKey is DAQXGPCMSTXZBM-BAKLMJQHSA-N. The full InChI is InChI=1S/C27H38O5S/c1-6-7-8-9-10-15-32-24-19-25-23(27(4,5)14-16-33(25,30)31)18-22(24)21(3)13-11-12-20(2)17-26(28)29/h11-13,17-19H,6-10,14-16H2,1-5H3,(H,28,29)/b12-11+,20-17+,21-13+.
What are the key properties of (2E,4E,6E)-7-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid?
(2E,4E,6E)-7-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid has a molecular weight of 474.66 g/mol, XLogP of 6.48, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 5312121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).