2-[(1E,3Z,7E,9E)-11-hydroxy-11-[4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one

C28H40O5 — CID 6474647

IUPAC2-[(1E,3Z,7E,9E)-11-hydroxy-11-[4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
SMILESC/C=C/C1OC(C(O)/C=C/C=C(\C)CC(C)/C=C(C)\C=C\C2CC=CC(=O)O2)CC(O)C1C
InChIInChI=1S/C28H40O5/c1-6-9-26-22(5)25(30)18-27(33-26)24(29)12-7-10-19(2)16-21(4)17-20(3)14-15-23-11-8-13-28(31)32-23/h6-10,12-15,17,21-27,29-30H,11,16,18H2,1-5H3/b9-6+,12-7+,15-14+,19-10+,20-17-
InChIKeyCAYGMWMWJUFODP-QSZRGTKASA-N
MW456.62 g/mol
LogP4.98
Rot. Bonds9

About 2-[(1E,3Z,7E,9E)-11-hydroxy-11-[4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one

2-[(1E,3Z,7E,9E)-11-hydroxy-11-[4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one (PubChem CID 6474647) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is 2-[(1E,3Z,7E,9E)-11-hydroxy-11-[4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[(1E,3Z,7E,9E)-11-hydroxy-11-[4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
PubChem CID6474647
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name2-[(1E,3Z,7E,9E)-11-hydroxy-11-[4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
SMILESC/C=C/C1OC(C(O)/C=C/C=C(\C)CC(C)/C=C(C)\C=C\C2CC=CC(=O)O2)CC(O)C1C
InChIInChI=1S/C28H40O5/c1-6-9-26-22(5)25(30)18-27(33-26)24(29)12-7-10-19(2)16-21(4)17-20(3)14-15-23-11-8-13-28(31)32-23/h6-10,12-15,17,21-27,29-30H,11,16,18H2,1-5H3/b9-6+,12-7+,15-14+,19-10+,20-17-
InChIKeyCAYGMWMWJUFODP-QSZRGTKASA-N
XLogP4.98
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-[(1E,3Z,7E,9E)-11-hydroxy-11-[4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one?
The IUPAC name of 2-[(1E,3Z,7E,9E)-11-hydroxy-11-[4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one (CID 6474647) is 2-[(1E,3Z,7E,9E)-11-hydroxy-11-[4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[(1E,3Z,7E,9E)-11-hydroxy-11-[4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[(1E,3Z,7E,9E)-11-hydroxy-11-[4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one is C/C=C/C1OC(C(O)/C=C/C=C(\C)CC(C)/C=C(C)\C=C\C2CC=CC(=O)O2)CC(O)C1C.
What is the InChIKey of 2-[(1E,3Z,7E,9E)-11-hydroxy-11-[4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one?
The InChIKey is CAYGMWMWJUFODP-QSZRGTKASA-N. The full InChI is InChI=1S/C28H40O5/c1-6-9-26-22(5)25(30)18-27(33-26)24(29)12-7-10-19(2)16-21(4)17-20(3)14-15-23-11-8-13-28(31)32-23/h6-10,12-15,17,21-27,29-30H,11,16,18H2,1-5H3/b9-6+,12-7+,15-14+,19-10+,20-17-.
What are the key properties of 2-[(1E,3Z,7E,9E)-11-hydroxy-11-[4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one?
2-[(1E,3Z,7E,9E)-11-hydroxy-11-[4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one has a molecular weight of 456.62 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3Z,7E,9E)-11-hydroxy-11-[4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 6474647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).