(2R,3R)-2-[(2R,4R,5S,7S,8E,10E)-5,7-dihydroxy-4-methyl-11-phenylundeca-8,10-dien-2-yl]-3-ethyl-2,3-dihydropyran-6-one

C25H34O4 — CID 637464

IUPAC(2R,3R)-2-[(2R,4R,5S,7S,8E,10E)-5,7-dihydroxy-4-methyl-11-phenylundeca-8,10-dien-2-yl]-3-ethyl-2,3-dihydropyran-6-one
SMILESCC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)C[C@@H](C)[C@@H](O)C[C@H](O)/C=C/C=C/c1ccccc1
InChIInChI=1S/C25H34O4/c1-4-21-14-15-24(28)29-25(21)19(3)16-18(2)23(27)17-22(26)13-9-8-12-20-10-6-5-7-11-20/h5-15,18-19,21-23,25-27H,4,16-17H2,1-3H3/b12-8+,13-9+/t18-,19-,21-,22-,23+,25-/m1/s1
InChIKeyUEOXWGVEBWQAGO-CWOYBQAJSA-N
MW398.54 g/mol
LogP4.54
Rot. Bonds10

About (2R,3R)-2-[(2R,4R,5S,7S,8E,10E)-5,7-dihydroxy-4-methyl-11-phenylundeca-8,10-dien-2-yl]-3-ethyl-2,3-dihydropyran-6-one

(2R,3R)-2-[(2R,4R,5S,7S,8E,10E)-5,7-dihydroxy-4-methyl-11-phenylundeca-8,10-dien-2-yl]-3-ethyl-2,3-dihydropyran-6-one (PubChem CID 637464) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is (2R,3R)-2-[(2R,4R,5S,7S,8E,10E)-5,7-dihydroxy-4-methyl-11-phenylundeca-8,10-dien-2-yl]-3-ethyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R,3R)-2-[(2R,4R,5S,7S,8E,10E)-5,7-dihydroxy-4-methyl-11-phenylundeca-8,10-dien-2-yl]-3-ethyl-2,3-dihydropyran-6-one
PubChem CID637464
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name(2R,3R)-2-[(2R,4R,5S,7S,8E,10E)-5,7-dihydroxy-4-methyl-11-phenylundeca-8,10-dien-2-yl]-3-ethyl-2,3-dihydropyran-6-one
SMILESCC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)C[C@@H](C)[C@@H](O)C[C@H](O)/C=C/C=C/c1ccccc1
InChIInChI=1S/C25H34O4/c1-4-21-14-15-24(28)29-25(21)19(3)16-18(2)23(27)17-22(26)13-9-8-12-20-10-6-5-7-11-20/h5-15,18-19,21-23,25-27H,4,16-17H2,1-3H3/b12-8+,13-9+/t18-,19-,21-,22-,23+,25-/m1/s1
InChIKeyUEOXWGVEBWQAGO-CWOYBQAJSA-N
XLogP4.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R)-2-[(2R,4R,5S,7S,8E,10E)-5,7-dihydroxy-4-methyl-11-phenylundeca-8,10-dien-2-yl]-3-ethyl-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(2R,4R,5S,7S,8E,10E)-5,7-dihydroxy-4-methyl-11-phenylundeca-8,10-dien-2-yl]-3-ethyl-2,3-dihydropyran-6-one?
The IUPAC name of (2R,3R)-2-[(2R,4R,5S,7S,8E,10E)-5,7-dihydroxy-4-methyl-11-phenylundeca-8,10-dien-2-yl]-3-ethyl-2,3-dihydropyran-6-one (CID 637464) is (2R,3R)-2-[(2R,4R,5S,7S,8E,10E)-5,7-dihydroxy-4-methyl-11-phenylundeca-8,10-dien-2-yl]-3-ethyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R,3R)-2-[(2R,4R,5S,7S,8E,10E)-5,7-dihydroxy-4-methyl-11-phenylundeca-8,10-dien-2-yl]-3-ethyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2R,3R)-2-[(2R,4R,5S,7S,8E,10E)-5,7-dihydroxy-4-methyl-11-phenylundeca-8,10-dien-2-yl]-3-ethyl-2,3-dihydropyran-6-one is CC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)C[C@@H](C)[C@@H](O)C[C@H](O)/C=C/C=C/c1ccccc1.
What is the InChIKey of (2R,3R)-2-[(2R,4R,5S,7S,8E,10E)-5,7-dihydroxy-4-methyl-11-phenylundeca-8,10-dien-2-yl]-3-ethyl-2,3-dihydropyran-6-one?
The InChIKey is UEOXWGVEBWQAGO-CWOYBQAJSA-N. The full InChI is InChI=1S/C25H34O4/c1-4-21-14-15-24(28)29-25(21)19(3)16-18(2)23(27)17-22(26)13-9-8-12-20-10-6-5-7-11-20/h5-15,18-19,21-23,25-27H,4,16-17H2,1-3H3/b12-8+,13-9+/t18-,19-,21-,22-,23+,25-/m1/s1.
What are the key properties of (2R,3R)-2-[(2R,4R,5S,7S,8E,10E)-5,7-dihydroxy-4-methyl-11-phenylundeca-8,10-dien-2-yl]-3-ethyl-2,3-dihydropyran-6-one?
(2R,3R)-2-[(2R,4R,5S,7S,8E,10E)-5,7-dihydroxy-4-methyl-11-phenylundeca-8,10-dien-2-yl]-3-ethyl-2,3-dihydropyran-6-one has a molecular weight of 398.54 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(2R,4R,5S,7S,8E,10E)-5,7-dihydroxy-4-methyl-11-phenylundeca-8,10-dien-2-yl]-3-ethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 637464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).