(4S,6R)-6-[(1E,4R,6S,7E)-4,6-dimethoxy-8-phenylocta-1,7-dienyl]-4-hydroxyoxan-2-one

C21H28O5 — CID 163192936

IUPAC(4S,6R)-6-[(1E,4R,6S,7E)-4,6-dimethoxy-8-phenylocta-1,7-dienyl]-4-hydroxyoxan-2-one
SMILESCO[C@H](C/C=C/[C@H]1C[C@H](O)CC(=O)O1)C[C@@H](/C=C/c1ccccc1)OC
InChIInChI=1S/C21H28O5/c1-24-18(9-6-10-20-13-17(22)14-21(23)26-20)15-19(25-2)12-11-16-7-4-3-5-8-16/h3-8,10-12,17-20,22H,9,13-15H2,1-2H3/b10-6+,12-11+/t17-,18+,19+,20-/m0/s1
InChIKeyCOSPBJKXLJQUJI-ZZYYCSFKSA-N
MW360.45 g/mol
LogP3.13
Rot. Bonds9

About (4S,6R)-6-[(1E,4R,6S,7E)-4,6-dimethoxy-8-phenylocta-1,7-dienyl]-4-hydroxyoxan-2-one

(4S,6R)-6-[(1E,4R,6S,7E)-4,6-dimethoxy-8-phenylocta-1,7-dienyl]-4-hydroxyoxan-2-one (PubChem CID 163192936) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (4S,6R)-6-[(1E,4R,6S,7E)-4,6-dimethoxy-8-phenylocta-1,7-dienyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4S,6R)-6-[(1E,4R,6S,7E)-4,6-dimethoxy-8-phenylocta-1,7-dienyl]-4-hydroxyoxan-2-one
PubChem CID163192936
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(4S,6R)-6-[(1E,4R,6S,7E)-4,6-dimethoxy-8-phenylocta-1,7-dienyl]-4-hydroxyoxan-2-one
SMILESCO[C@H](C/C=C/[C@H]1C[C@H](O)CC(=O)O1)C[C@@H](/C=C/c1ccccc1)OC
InChIInChI=1S/C21H28O5/c1-24-18(9-6-10-20-13-17(22)14-21(23)26-20)15-19(25-2)12-11-16-7-4-3-5-8-16/h3-8,10-12,17-20,22H,9,13-15H2,1-2H3/b10-6+,12-11+/t17-,18+,19+,20-/m0/s1
InChIKeyCOSPBJKXLJQUJI-ZZYYCSFKSA-N
XLogP3.13
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-[(1E,4R,6S,7E)-4,6-dimethoxy-8-phenylocta-1,7-dienyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4S,6R)-6-[(1E,4R,6S,7E)-4,6-dimethoxy-8-phenylocta-1,7-dienyl]-4-hydroxyoxan-2-one (CID 163192936) is (4S,6R)-6-[(1E,4R,6S,7E)-4,6-dimethoxy-8-phenylocta-1,7-dienyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4S,6R)-6-[(1E,4R,6S,7E)-4,6-dimethoxy-8-phenylocta-1,7-dienyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4S,6R)-6-[(1E,4R,6S,7E)-4,6-dimethoxy-8-phenylocta-1,7-dienyl]-4-hydroxyoxan-2-one is CO[C@H](C/C=C/[C@H]1C[C@H](O)CC(=O)O1)C[C@@H](/C=C/c1ccccc1)OC.
What is the InChIKey of (4S,6R)-6-[(1E,4R,6S,7E)-4,6-dimethoxy-8-phenylocta-1,7-dienyl]-4-hydroxyoxan-2-one?
The InChIKey is COSPBJKXLJQUJI-ZZYYCSFKSA-N. The full InChI is InChI=1S/C21H28O5/c1-24-18(9-6-10-20-13-17(22)14-21(23)26-20)15-19(25-2)12-11-16-7-4-3-5-8-16/h3-8,10-12,17-20,22H,9,13-15H2,1-2H3/b10-6+,12-11+/t17-,18+,19+,20-/m0/s1.
What are the key properties of (4S,6R)-6-[(1E,4R,6S,7E)-4,6-dimethoxy-8-phenylocta-1,7-dienyl]-4-hydroxyoxan-2-one?
(4S,6R)-6-[(1E,4R,6S,7E)-4,6-dimethoxy-8-phenylocta-1,7-dienyl]-4-hydroxyoxan-2-one has a molecular weight of 360.45 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-[(1E,4R,6S,7E)-4,6-dimethoxy-8-phenylocta-1,7-dienyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 163192936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).