(6R,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-5,6-dihydro-1H-isochromen-8-one

C15H18O4 — CID 6451027

IUPAC(6R,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-5,6-dihydro-1H-isochromen-8-one
SMILESC/C=C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](O)C2
InChIInChI=1S/C15H18O4/c1-3-4-5-6-11-7-10-8-13(16)15(2,18)14(17)12(10)9-19-11/h3-7,13,16,18H,8-9H2,1-2H3/b4-3+,6-5+/t13-,15-/m1/s1
InChIKeyGFTDIFRKHSPLIX-VNLWOOSYSA-N
MW262.31 g/mol
LogP1.41
Rot. Bonds2

About (6R,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-5,6-dihydro-1H-isochromen-8-one

(6R,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-5,6-dihydro-1H-isochromen-8-one (PubChem CID 6451027) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (6R,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-5,6-dihydro-1H-isochromen-8-one.

Molecular Properties

Compound Name(6R,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-5,6-dihydro-1H-isochromen-8-one
PubChem CID6451027
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(6R,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-5,6-dihydro-1H-isochromen-8-one
SMILESC/C=C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](O)C2
InChIInChI=1S/C15H18O4/c1-3-4-5-6-11-7-10-8-13(16)15(2,18)14(17)12(10)9-19-11/h3-7,13,16,18H,8-9H2,1-2H3/b4-3+,6-5+/t13-,15-/m1/s1
InChIKeyGFTDIFRKHSPLIX-VNLWOOSYSA-N
XLogP1.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-5,6-dihydro-1H-isochromen-8-one?
The IUPAC name of (6R,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-5,6-dihydro-1H-isochromen-8-one (CID 6451027) is (6R,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-5,6-dihydro-1H-isochromen-8-one.
What is the SMILES notation for (6R,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-5,6-dihydro-1H-isochromen-8-one?
The canonical SMILES for (6R,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-5,6-dihydro-1H-isochromen-8-one is C/C=C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](O)C2.
What is the InChIKey of (6R,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-5,6-dihydro-1H-isochromen-8-one?
The InChIKey is GFTDIFRKHSPLIX-VNLWOOSYSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-4-5-6-11-7-10-8-13(16)15(2,18)14(17)12(10)9-19-11/h3-7,13,16,18H,8-9H2,1-2H3/b4-3+,6-5+/t13-,15-/m1/s1.
What are the key properties of (6R,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-5,6-dihydro-1H-isochromen-8-one?
(6R,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-5,6-dihydro-1H-isochromen-8-one has a molecular weight of 262.31 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-5,6-dihydro-1H-isochromen-8-one is sourced from PubChem (CID 6451027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).