4-hydroxy-3-(2-hydroxyethyl)-6-[(4E,6E,9Z)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one

C30H48O6 — CID 54676271

IUPAC4-hydroxy-3-(2-hydroxyethyl)-6-[(4E,6E,9Z)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one
SMILESCCCCCCC(C)C/C(C)=C\C(/C=C(C)/C=C/C(O)C(C)(C)c1cc(O)c(CCO)c(=O)o1)CO
InChIInChI=1S/C30H48O6/c1-7-8-9-10-11-21(2)16-23(4)18-24(20-32)17-22(3)12-13-27(34)30(5,6)28-19-26(33)25(14-15-31)29(35)36-28/h12-13,17-19,21,24,27,31-34H,7-11,14-16,20H2,1-6H3/b13-12+,22-17+,23-18-
InChIKeyFFTOWXZOJFEINY-YJBWKGOYSA-N
MW504.71 g/mol
LogP5.57
Rot. Bonds16

About 4-hydroxy-3-(2-hydroxyethyl)-6-[(4E,6E,9Z)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one

4-hydroxy-3-(2-hydroxyethyl)-6-[(4E,6E,9Z)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one (PubChem CID 54676271) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is 4-hydroxy-3-(2-hydroxyethyl)-6-[(4E,6E,9Z)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(2-hydroxyethyl)-6-[(4E,6E,9Z)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one
PubChem CID54676271
Molecular FormulaC30H48O6
Molecular Weight504.71 g/mol
Exact Mass504.35
IUPAC Name4-hydroxy-3-(2-hydroxyethyl)-6-[(4E,6E,9Z)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one
SMILESCCCCCCC(C)C/C(C)=C\C(/C=C(C)/C=C/C(O)C(C)(C)c1cc(O)c(CCO)c(=O)o1)CO
InChIInChI=1S/C30H48O6/c1-7-8-9-10-11-21(2)16-23(4)18-24(20-32)17-22(3)12-13-27(34)30(5,6)28-19-26(33)25(14-15-31)29(35)36-28/h12-13,17-19,21,24,27,31-34H,7-11,14-16,20H2,1-6H3/b13-12+,22-17+,23-18-
InChIKeyFFTOWXZOJFEINY-YJBWKGOYSA-N
XLogP5.57
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-hydroxyethyl)-6-[(4E,6E,9Z)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one?
The IUPAC name of 4-hydroxy-3-(2-hydroxyethyl)-6-[(4E,6E,9Z)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one (CID 54676271) is 4-hydroxy-3-(2-hydroxyethyl)-6-[(4E,6E,9Z)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(2-hydroxyethyl)-6-[(4E,6E,9Z)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one?
The canonical SMILES for 4-hydroxy-3-(2-hydroxyethyl)-6-[(4E,6E,9Z)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one is CCCCCCC(C)C/C(C)=C\C(/C=C(C)/C=C/C(O)C(C)(C)c1cc(O)c(CCO)c(=O)o1)CO.
What is the InChIKey of 4-hydroxy-3-(2-hydroxyethyl)-6-[(4E,6E,9Z)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one?
The InChIKey is FFTOWXZOJFEINY-YJBWKGOYSA-N. The full InChI is InChI=1S/C30H48O6/c1-7-8-9-10-11-21(2)16-23(4)18-24(20-32)17-22(3)12-13-27(34)30(5,6)28-19-26(33)25(14-15-31)29(35)36-28/h12-13,17-19,21,24,27,31-34H,7-11,14-16,20H2,1-6H3/b13-12+,22-17+,23-18-.
What are the key properties of 4-hydroxy-3-(2-hydroxyethyl)-6-[(4E,6E,9Z)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one?
4-hydroxy-3-(2-hydroxyethyl)-6-[(4E,6E,9Z)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one has a molecular weight of 504.71 g/mol, XLogP of 5.57, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-hydroxyethyl)-6-[(4E,6E,9Z)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one is sourced from PubChem (CID 54676271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).