(6aR,9R,9aR)-9-acetyl-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

C23H28O7 — CID 132578868

IUPAC(6aR,9R,9aR)-9-acetyl-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESCC[C@H](C)[C@@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1
InChIInChI=1S/C23H28O7/c1-6-12(2)20(26)22(4,28)8-7-15-9-14-10-17(25)23(5)19(16(14)11-29-15)18(13(3)24)21(27)30-23/h7-12,18-20,26,28H,6H2,1-5H3/b8-7+/t12-,18-,19-,20+,22+,23-/m0/s1
InChIKeyXFHPBLLIRIOWTL-KYQVDUQNSA-N
MW416.47 g/mol
LogP2.14
Rot. Bonds6

About (6aR,9R,9aR)-9-acetyl-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

(6aR,9R,9aR)-9-acetyl-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (PubChem CID 132578868) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is (6aR,9R,9aR)-9-acetyl-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name(6aR,9R,9aR)-9-acetyl-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
PubChem CID132578868
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Name(6aR,9R,9aR)-9-acetyl-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESCC[C@H](C)[C@@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1
InChIInChI=1S/C23H28O7/c1-6-12(2)20(26)22(4,28)8-7-15-9-14-10-17(25)23(5)19(16(14)11-29-15)18(13(3)24)21(27)30-23/h7-12,18-20,26,28H,6H2,1-5H3/b8-7+/t12-,18-,19-,20+,22+,23-/m0/s1
InChIKeyXFHPBLLIRIOWTL-KYQVDUQNSA-N
XLogP2.14
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6aR,9R,9aR)-9-acetyl-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R,9aR)-9-acetyl-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The IUPAC name of (6aR,9R,9aR)-9-acetyl-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (CID 132578868) is (6aR,9R,9aR)-9-acetyl-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for (6aR,9R,9aR)-9-acetyl-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The canonical SMILES for (6aR,9R,9aR)-9-acetyl-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is CC[C@H](C)[C@@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1.
What is the InChIKey of (6aR,9R,9aR)-9-acetyl-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The InChIKey is XFHPBLLIRIOWTL-KYQVDUQNSA-N. The full InChI is InChI=1S/C23H28O7/c1-6-12(2)20(26)22(4,28)8-7-15-9-14-10-17(25)23(5)19(16(14)11-29-15)18(13(3)24)21(27)30-23/h7-12,18-20,26,28H,6H2,1-5H3/b8-7+/t12-,18-,19-,20+,22+,23-/m0/s1.
What are the key properties of (6aR,9R,9aR)-9-acetyl-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
(6aR,9R,9aR)-9-acetyl-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione has a molecular weight of 416.47 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R,9aR)-9-acetyl-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 132578868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).