[(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

C33H50O10 — CID 6439037

IUPAC[(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESC=C/C(=C/C(=O)CC(C)CC(C)CCC(O)C(C)C(=O)CC(O)C(C)C(C)OC(=O)CC(O)C1=C(C)C(=O)OC1=O)CC
InChIInChI=1S/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3/b24-15-
InChIKeyVAIBGAONSFVVKI-IWIPYMOSSA-N
MW606.75 g/mol
LogP3.95
Rot. Bonds20

About [(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

[(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (PubChem CID 6439037) has the molecular formula C33H50O10 and a molecular weight of 606.75 g/mol. Its IUPAC name is [(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.

Molecular Properties

Compound Name[(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
PubChem CID6439037
Molecular FormulaC33H50O10
Molecular Weight606.75 g/mol
Exact Mass606.34
IUPAC Name[(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESC=C/C(=C/C(=O)CC(C)CC(C)CCC(O)C(C)C(=O)CC(O)C(C)C(C)OC(=O)CC(O)C1=C(C)C(=O)OC1=O)CC
InChIInChI=1S/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3/b24-15-
InChIKeyVAIBGAONSFVVKI-IWIPYMOSSA-N
XLogP3.95
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.75
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 [(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The IUPAC name of [(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (CID 6439037) is [(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.
What is the SMILES notation for [(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The canonical SMILES for [(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is C=C/C(=C/C(=O)CC(C)CC(C)CCC(O)C(C)C(=O)CC(O)C(C)C(C)OC(=O)CC(O)C1=C(C)C(=O)OC1=O)CC.
What is the InChIKey of [(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The InChIKey is VAIBGAONSFVVKI-IWIPYMOSSA-N. The full InChI is InChI=1S/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3/b24-15-.
What are the key properties of [(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
[(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate has a molecular weight of 606.75 g/mol, XLogP of 3.95, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is sourced from PubChem (CID 6439037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).