(9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E)-5-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one

C23H26O6 — CID 11553049

IUPAC(9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E)-5-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one
SMILESCCC(C)(O)/C=C(C)/C=C/C1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1
InChIInChI=1S/C23H26O6/c1-6-22(4,27)11-13(2)7-8-16-9-15-10-18-19(14(3)24)21(26)29-23(18,5)20(25)17(15)12-28-16/h7-12,20,25,27H,6H2,1-5H3/b8-7+,13-11+/t20-,22?,23-/m1/s1
InChIKeyYXODGSRGYORXHI-ZKRDLJRXSA-N
MW398.46 g/mol
LogP2.95
Rot. Bonds5

About (9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E)-5-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one

(9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E)-5-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one (PubChem CID 11553049) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is (9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E)-5-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one.

Molecular Properties

Compound Name(9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E)-5-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one
PubChem CID11553049
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name(9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E)-5-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one
SMILESCCC(C)(O)/C=C(C)/C=C/C1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1
InChIInChI=1S/C23H26O6/c1-6-22(4,27)11-13(2)7-8-16-9-15-10-18-19(14(3)24)21(26)29-23(18,5)20(25)17(15)12-28-16/h7-12,20,25,27H,6H2,1-5H3/b8-7+,13-11+/t20-,22?,23-/m1/s1
InChIKeyYXODGSRGYORXHI-ZKRDLJRXSA-N
XLogP2.95
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E)-5-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one?
The IUPAC name of (9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E)-5-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one (CID 11553049) is (9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E)-5-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one.
What is the SMILES notation for (9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E)-5-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one?
The canonical SMILES for (9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E)-5-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one is CCC(C)(O)/C=C(C)/C=C/C1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1.
What is the InChIKey of (9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E)-5-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one?
The InChIKey is YXODGSRGYORXHI-ZKRDLJRXSA-N. The full InChI is InChI=1S/C23H26O6/c1-6-22(4,27)11-13(2)7-8-16-9-15-10-18-19(14(3)24)21(26)29-23(18,5)20(25)17(15)12-28-16/h7-12,20,25,27H,6H2,1-5H3/b8-7+,13-11+/t20-,22?,23-/m1/s1.
What are the key properties of (9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E)-5-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one?
(9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E)-5-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one has a molecular weight of 398.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E)-5-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one is sourced from PubChem (CID 11553049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).