(2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-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 6444320

IUPAC(2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-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/[C@@H]1O[C@H]([C@H](O)/C=C/C=C(\C)C[C@@H](C)/C=C(C)\C=C\[C@H]2CC=CC(=O)O2)C[C@@H](O)[C@@H]1C
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-/t21-,22+,23-,24-,25-,26+,27+/m1/s1
InChIKeyCAYGMWMWJUFODP-AYFTZVAISA-N
MW456.62 g/mol
LogP4.98
Rot. Bonds9

About (2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-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

(2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-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 6444320) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is (2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-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 Name(2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-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 CID6444320
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name(2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-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/[C@@H]1O[C@H]([C@H](O)/C=C/C=C(\C)C[C@@H](C)/C=C(C)\C=C\[C@H]2CC=CC(=O)O2)C[C@@H](O)[C@@H]1C
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-/t21-,22+,23-,24-,25-,26+,27+/m1/s1
InChIKeyCAYGMWMWJUFODP-AYFTZVAISA-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'}

Analyze (2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-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 (2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-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 6444320) is (2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-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 (2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-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 (2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-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/[C@@H]1O[C@H]([C@H](O)/C=C/C=C(\C)C[C@@H](C)/C=C(C)\C=C\[C@H]2CC=CC(=O)O2)C[C@@H](O)[C@@H]1C.
What is the InChIKey of (2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-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-AYFTZVAISA-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-/t21-,22+,23-,24-,25-,26+,27+/m1/s1.
What are the key properties of (2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-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?
(2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-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 (2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-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 6444320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).