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

C20H26O6S4 — CID 156761497

IUPAC4-[hydroxy-[[1-hydroxy-4-methyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,6-dimethylhepta-1,6-diene-3,5-dione
SMILESC=C(C)C(=O)C(C(=O)C(=C)C)C(O)SSSSC(O)C(C(=O)C(=C)C)C(=O)C(=C)C
InChIInChI=1S/C20H26O6S4/c1-9(2)15(21)13(16(22)10(3)4)19(25)27-29-30-28-20(26)14(17(23)11(5)6)18(24)12(7)8/h13-14,19-20,25-26H,1,3,5,7H2,2,4,6,8H3
InChIKeyGOQXJJGQIDFFJG-UHFFFAOYSA-N
MW490.69 g/mol
LogP4.11
Rot. Bonds15

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

4-[hydroxy-[[1-hydroxy-4-methyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,6-dimethylhepta-1,6-diene-3,5-dione (PubChem CID 156761497) has the molecular formula C20H26O6S4 and a molecular weight of 490.69 g/mol. Its IUPAC name is 4-[hydroxy-[[1-hydroxy-4-methyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,6-dimethylhepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name4-[hydroxy-[[1-hydroxy-4-methyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,6-dimethylhepta-1,6-diene-3,5-dione
PubChem CID156761497
Molecular FormulaC20H26O6S4
Molecular Weight490.69 g/mol
Exact Mass490.06
IUPAC Name4-[hydroxy-[[1-hydroxy-4-methyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,6-dimethylhepta-1,6-diene-3,5-dione
SMILESC=C(C)C(=O)C(C(=O)C(=C)C)C(O)SSSSC(O)C(C(=O)C(=C)C)C(=O)C(=C)C
InChIInChI=1S/C20H26O6S4/c1-9(2)15(21)13(16(22)10(3)4)19(25)27-29-30-28-20(26)14(17(23)11(5)6)18(24)12(7)8/h13-14,19-20,25-26H,1,3,5,7H2,2,4,6,8H3
InChIKeyGOQXJJGQIDFFJG-UHFFFAOYSA-N
XLogP4.11
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.69
LogP ≤ 54.11
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'}

Analyze 4-[hydroxy-[[1-hydroxy-4-methyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,6-dimethylhepta-1,6-diene-3,5-dione with MolForge

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Related Compounds

4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione
CID 22245213
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
(2-hydroxy-4-methyl-3-oxopent-4-enyl)phosphonic acid
CID 88853042
(2,4-dimethyl-3-oxopent-4-enoyl) 2,4-dimethyl-3-oxopent-4-enoate
CID 169221844
4-hydroxy-2-methylhept-1-en-3-one
CID 103454011
2-methylprop-2-enoate
CID 19005746
4-ethyl-2-methylhex-1-en-3-one
CID 115780929
bis(2-methylprop-2-enoic acid);tetrakis(propane-1,2-diol)
CID 173141679
2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)
CID 172778352
tris[5-(hydroxymethyl)-2,7-dimethyl-4-(2-methylprop-2-enoyl)-3,6-dioxoocta-1,7-dien-4-yl] phosphate
CID 139672809
2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol
CID 122512063
gadolinium(3+);tris(2-methylprop-2-enoate)
CID 162156326

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[[1-hydroxy-4-methyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,6-dimethylhepta-1,6-diene-3,5-dione?
The IUPAC name of 4-[hydroxy-[[1-hydroxy-4-methyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,6-dimethylhepta-1,6-diene-3,5-dione (CID 156761497) is 4-[hydroxy-[[1-hydroxy-4-methyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,6-dimethylhepta-1,6-diene-3,5-dione.
What is the SMILES notation for 4-[hydroxy-[[1-hydroxy-4-methyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,6-dimethylhepta-1,6-diene-3,5-dione?
The canonical SMILES for 4-[hydroxy-[[1-hydroxy-4-methyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,6-dimethylhepta-1,6-diene-3,5-dione is C=C(C)C(=O)C(C(=O)C(=C)C)C(O)SSSSC(O)C(C(=O)C(=C)C)C(=O)C(=C)C.
What is the InChIKey of 4-[hydroxy-[[1-hydroxy-4-methyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,6-dimethylhepta-1,6-diene-3,5-dione?
The InChIKey is GOQXJJGQIDFFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6S4/c1-9(2)15(21)13(16(22)10(3)4)19(25)27-29-30-28-20(26)14(17(23)11(5)6)18(24)12(7)8/h13-14,19-20,25-26H,1,3,5,7H2,2,4,6,8H3.
What are the key properties of 4-[hydroxy-[[1-hydroxy-4-methyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,6-dimethylhepta-1,6-diene-3,5-dione?
4-[hydroxy-[[1-hydroxy-4-methyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,6-dimethylhepta-1,6-diene-3,5-dione has a molecular weight of 490.69 g/mol, XLogP of 4.11, 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-4-methyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,6-dimethylhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 156761497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).