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

C28H40O4 — CID 139583523

IUPAC(2R)-2-[(1E,3Z,5R,7E,9E)-5-ethyl-11-[(2R,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
SMILESC/C=C/[C@@H]1O[C@H](C/C=C/C=C/C[C@H](/C=C(C)\C=C\[C@H]2CC=CC(=O)O2)CC)C[C@@H](O)[C@@H]1C
InChIInChI=1S/C28H40O4/c1-5-12-27-22(4)26(29)20-25(31-27)14-10-8-7-9-13-23(6-2)19-21(3)17-18-24-15-11-16-28(30)32-24/h5,7-12,16-19,22-27,29H,6,13-15,20H2,1-4H3/b9-7+,10-8+,12-5+,18-17+,21-19-/t22-,23+,24+,25+,26+,27-/m0/s1
InChIKeyJUGFGOUDVBOZAE-CHQFSNRWSA-N
MW440.62 g/mol
LogP6.01
Rot. Bonds10

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

(2R)-2-[(1E,3Z,5R,7E,9E)-5-ethyl-11-[(2R,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one (PubChem CID 139583523) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is (2R)-2-[(1E,3Z,5R,7E,9E)-5-ethyl-11-[(2R,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(1E,3Z,5R,7E,9E)-5-ethyl-11-[(2R,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
PubChem CID139583523
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Name(2R)-2-[(1E,3Z,5R,7E,9E)-5-ethyl-11-[(2R,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
SMILESC/C=C/[C@@H]1O[C@H](C/C=C/C=C/C[C@H](/C=C(C)\C=C\[C@H]2CC=CC(=O)O2)CC)C[C@@H](O)[C@@H]1C
InChIInChI=1S/C28H40O4/c1-5-12-27-22(4)26(29)20-25(31-27)14-10-8-7-9-13-23(6-2)19-21(3)17-18-24-15-11-16-28(30)32-24/h5,7-12,16-19,22-27,29H,6,13-15,20H2,1-4H3/b9-7+,10-8+,12-5+,18-17+,21-19-/t22-,23+,24+,25+,26+,27-/m0/s1
InChIKeyJUGFGOUDVBOZAE-CHQFSNRWSA-N
XLogP6.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-5-ethyl-11-[(2R,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylundeca-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)-5-ethyl-11-[(2R,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(1E,3Z,5R,7E,9E)-5-ethyl-11-[(2R,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one (CID 139583523) is (2R)-2-[(1E,3Z,5R,7E,9E)-5-ethyl-11-[(2R,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(1E,3Z,5R,7E,9E)-5-ethyl-11-[(2R,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(1E,3Z,5R,7E,9E)-5-ethyl-11-[(2R,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one is C/C=C/[C@@H]1O[C@H](C/C=C/C=C/C[C@H](/C=C(C)\C=C\[C@H]2CC=CC(=O)O2)CC)C[C@@H](O)[C@@H]1C.
What is the InChIKey of (2R)-2-[(1E,3Z,5R,7E,9E)-5-ethyl-11-[(2R,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one?
The InChIKey is JUGFGOUDVBOZAE-CHQFSNRWSA-N. The full InChI is InChI=1S/C28H40O4/c1-5-12-27-22(4)26(29)20-25(31-27)14-10-8-7-9-13-23(6-2)19-21(3)17-18-24-15-11-16-28(30)32-24/h5,7-12,16-19,22-27,29H,6,13-15,20H2,1-4H3/b9-7+,10-8+,12-5+,18-17+,21-19-/t22-,23+,24+,25+,26+,27-/m0/s1.
What are the key properties of (2R)-2-[(1E,3Z,5R,7E,9E)-5-ethyl-11-[(2R,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one?
(2R)-2-[(1E,3Z,5R,7E,9E)-5-ethyl-11-[(2R,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one has a molecular weight of 440.62 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1E,3Z,5R,7E,9E)-5-ethyl-11-[(2R,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 139583523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).