(2R)-2-[(1E,4S,6R,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one

C19H22O4 — CID 11716631

IUPAC(2R)-2-[(1E,4S,6R,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one
SMILESO=C1C=CC[C@H](/C=C/C[C@H](O)C[C@@H](O)/C=C/c2ccccc2)O1
InChIInChI=1S/C19H22O4/c20-16(8-4-9-18-10-5-11-19(22)23-18)14-17(21)13-12-15-6-2-1-3-7-15/h1-7,9,11-13,16-18,20-21H,8,10,14H2/b9-4+,13-12+/t16-,17-,18-/m0/s1
InChIKeyJSKFCRSAYKODTM-RURAAYBUSA-N
MW314.38 g/mol
LogP2.63
Rot. Bonds7

About (2R)-2-[(1E,4S,6R,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one

(2R)-2-[(1E,4S,6R,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one (PubChem CID 11716631) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is (2R)-2-[(1E,4S,6R,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(1E,4S,6R,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one
PubChem CID11716631
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name(2R)-2-[(1E,4S,6R,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one
SMILESO=C1C=CC[C@H](/C=C/C[C@H](O)C[C@@H](O)/C=C/c2ccccc2)O1
InChIInChI=1S/C19H22O4/c20-16(8-4-9-18-10-5-11-19(22)23-18)14-17(21)13-12-15-6-2-1-3-7-15/h1-7,9,11-13,16-18,20-21H,8,10,14H2/b9-4+,13-12+/t16-,17-,18-/m0/s1
InChIKeyJSKFCRSAYKODTM-RURAAYBUSA-N
XLogP2.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2R)-2-[(1E,4S,6R,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(1E,4S,6R,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one (CID 11716631) is (2R)-2-[(1E,4S,6R,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(1E,4S,6R,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(1E,4S,6R,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one is O=C1C=CC[C@H](/C=C/C[C@H](O)C[C@@H](O)/C=C/c2ccccc2)O1.
What is the InChIKey of (2R)-2-[(1E,4S,6R,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one?
The InChIKey is JSKFCRSAYKODTM-RURAAYBUSA-N. The full InChI is InChI=1S/C19H22O4/c20-16(8-4-9-18-10-5-11-19(22)23-18)14-17(21)13-12-15-6-2-1-3-7-15/h1-7,9,11-13,16-18,20-21H,8,10,14H2/b9-4+,13-12+/t16-,17-,18-/m0/s1.
What are the key properties of (2R)-2-[(1E,4S,6R,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one?
(2R)-2-[(1E,4S,6R,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one has a molecular weight of 314.38 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1E,4S,6R,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 11716631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).