4-[hydroxy-[[1-hydroxy-2,4-dimethyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,4,6-trimethylhepta-1,6-diene-3,5-dione

C22H30O6S4 — CID 156761493

IUPAC4-[hydroxy-[[1-hydroxy-2,4-dimethyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,4,6-trimethylhepta-1,6-diene-3,5-dione
SMILESC=C(C)C(=O)C(C)(C(=O)C(=C)C)C(O)SSSSC(O)C(C)(C(=O)C(=C)C)C(=O)C(=C)C
InChIInChI=1S/C22H30O6S4/c1-11(2)15(23)21(9,16(24)12(3)4)19(27)29-31-32-30-20(28)22(10,17(25)13(5)6)18(26)14(7)8/h19-20,27-28H,1,3,5,7H2,2,4,6,8-10H3
InChIKeyOSXNFGSHOLFPNS-UHFFFAOYSA-N
MW518.74 g/mol
LogP4.89
Rot. Bonds15

About 4-[hydroxy-[[1-hydroxy-2,4-dimethyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,4,6-trimethylhepta-1,6-diene-3,5-dione

4-[hydroxy-[[1-hydroxy-2,4-dimethyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,4,6-trimethylhepta-1,6-diene-3,5-dione (PubChem CID 156761493) has the molecular formula C22H30O6S4 and a molecular weight of 518.74 g/mol. Its IUPAC name is 4-[hydroxy-[[1-hydroxy-2,4-dimethyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,4,6-trimethylhepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name4-[hydroxy-[[1-hydroxy-2,4-dimethyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,4,6-trimethylhepta-1,6-diene-3,5-dione
PubChem CID156761493
Molecular FormulaC22H30O6S4
Molecular Weight518.74 g/mol
Exact Mass518.09
IUPAC Name4-[hydroxy-[[1-hydroxy-2,4-dimethyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,4,6-trimethylhepta-1,6-diene-3,5-dione
SMILESC=C(C)C(=O)C(C)(C(=O)C(=C)C)C(O)SSSSC(O)C(C)(C(=O)C(=C)C)C(=O)C(=C)C
InChIInChI=1S/C22H30O6S4/c1-11(2)15(23)21(9,16(24)12(3)4)19(27)29-31-32-30-20(28)22(10,17(25)13(5)6)18(26)14(7)8/h19-20,27-28H,1,3,5,7H2,2,4,6,8-10H3
InChIKeyOSXNFGSHOLFPNS-UHFFFAOYSA-N
XLogP4.89
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.74
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[[1-hydroxy-2,4-dimethyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,4,6-trimethylhepta-1,6-diene-3,5-dione?
The IUPAC name of 4-[hydroxy-[[1-hydroxy-2,4-dimethyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,4,6-trimethylhepta-1,6-diene-3,5-dione (CID 156761493) is 4-[hydroxy-[[1-hydroxy-2,4-dimethyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,4,6-trimethylhepta-1,6-diene-3,5-dione.
What is the SMILES notation for 4-[hydroxy-[[1-hydroxy-2,4-dimethyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,4,6-trimethylhepta-1,6-diene-3,5-dione?
The canonical SMILES for 4-[hydroxy-[[1-hydroxy-2,4-dimethyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,4,6-trimethylhepta-1,6-diene-3,5-dione is C=C(C)C(=O)C(C)(C(=O)C(=C)C)C(O)SSSSC(O)C(C)(C(=O)C(=C)C)C(=O)C(=C)C.
What is the InChIKey of 4-[hydroxy-[[1-hydroxy-2,4-dimethyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,4,6-trimethylhepta-1,6-diene-3,5-dione?
The InChIKey is OSXNFGSHOLFPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6S4/c1-11(2)15(23)21(9,16(24)12(3)4)19(27)29-31-32-30-20(28)22(10,17(25)13(5)6)18(26)14(7)8/h19-20,27-28H,1,3,5,7H2,2,4,6,8-10H3.
What are the key properties of 4-[hydroxy-[[1-hydroxy-2,4-dimethyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,4,6-trimethylhepta-1,6-diene-3,5-dione?
4-[hydroxy-[[1-hydroxy-2,4-dimethyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,4,6-trimethylhepta-1,6-diene-3,5-dione has a molecular weight of 518.74 g/mol, XLogP of 4.89, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-[[1-hydroxy-2,4-dimethyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,4,6-trimethylhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 156761493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).