6-[(4E,6E,12E,14E)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one

C37H58O9 — CID 54676070

IUPAC6-[(4E,6E,12E,14E)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one
SMILESCCC(C)CC(C)/C=C(C)/C=C/CC(C)C(O)C(C)/C=C(C)/C=C/C(O)C(C)c1cc(O)c(C2OC(CO)CC(O)C2O)c(=O)o1
InChIInChI=1S/C37H58O9/c1-9-21(2)15-24(5)16-22(3)11-10-12-25(6)34(42)26(7)17-23(4)13-14-29(39)27(8)32-19-30(40)33(37(44)46-32)36-35(43)31(41)18-28(20-38)45-36/h10-11,13-14,16-17,19,21,24-29,31,34-36,38-43H,9,12,15,18,20H2,1-8H3/b11-10+,14-13+,22-16+,23-17+
InChIKeyYGLKXOYPYOHGNS-YKCFUFIQSA-N
MW646.86 g/mol
LogP5.45
Rot. Bonds16

About 6-[(4E,6E,12E,14E)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one

6-[(4E,6E,12E,14E)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one (PubChem CID 54676070) has the molecular formula C37H58O9 and a molecular weight of 646.86 g/mol. Its IUPAC name is 6-[(4E,6E,12E,14E)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one.

Molecular Properties

Compound Name6-[(4E,6E,12E,14E)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one
PubChem CID54676070
Molecular FormulaC37H58O9
Molecular Weight646.86 g/mol
Exact Mass646.41
IUPAC Name6-[(4E,6E,12E,14E)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one
SMILESCCC(C)CC(C)/C=C(C)/C=C/CC(C)C(O)C(C)/C=C(C)/C=C/C(O)C(C)c1cc(O)c(C2OC(CO)CC(O)C2O)c(=O)o1
InChIInChI=1S/C37H58O9/c1-9-21(2)15-24(5)16-22(3)11-10-12-25(6)34(42)26(7)17-23(4)13-14-29(39)27(8)32-19-30(40)33(37(44)46-32)36-35(43)31(41)18-28(20-38)45-36/h10-11,13-14,16-17,19,21,24-29,31,34-36,38-43H,9,12,15,18,20H2,1-8H3/b11-10+,14-13+,22-16+,23-17+
InChIKeyYGLKXOYPYOHGNS-YKCFUFIQSA-N
XLogP5.45
TPSA160.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.86
LogP ≤ 55.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[(4E,6E,12E,14E)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4E,6E,12E,14E)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one?
The IUPAC name of 6-[(4E,6E,12E,14E)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one (CID 54676070) is 6-[(4E,6E,12E,14E)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one.
What is the SMILES notation for 6-[(4E,6E,12E,14E)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one?
The canonical SMILES for 6-[(4E,6E,12E,14E)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one is CCC(C)CC(C)/C=C(C)/C=C/CC(C)C(O)C(C)/C=C(C)/C=C/C(O)C(C)c1cc(O)c(C2OC(CO)CC(O)C2O)c(=O)o1.
What is the InChIKey of 6-[(4E,6E,12E,14E)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one?
The InChIKey is YGLKXOYPYOHGNS-YKCFUFIQSA-N. The full InChI is InChI=1S/C37H58O9/c1-9-21(2)15-24(5)16-22(3)11-10-12-25(6)34(42)26(7)17-23(4)13-14-29(39)27(8)32-19-30(40)33(37(44)46-32)36-35(43)31(41)18-28(20-38)45-36/h10-11,13-14,16-17,19,21,24-29,31,34-36,38-43H,9,12,15,18,20H2,1-8H3/b11-10+,14-13+,22-16+,23-17+.
What are the key properties of 6-[(4E,6E,12E,14E)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one?
6-[(4E,6E,12E,14E)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one has a molecular weight of 646.86 g/mol, XLogP of 5.45, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4E,6E,12E,14E)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one is sourced from PubChem (CID 54676070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).