(9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E,5S)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one

C23H26O6 — CID 11703984

IUPAC(9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E,5S)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one
SMILESCC(=O)C1=C2C=C3C=C(/C=C/C(C)=C/[C@@H](C)CCO)OC=C3[C@@H](O)[C@]2(C)OC1=O
InChIInChI=1S/C23H26O6/c1-13(9-14(2)7-8-24)5-6-17-10-16-11-19-20(15(3)25)22(27)29-23(19,4)21(26)18(16)12-28-17/h5-6,9-12,14,21,24,26H,7-8H2,1-4H3/b6-5+,13-9+/t14-,21+,23+/m0/s1
InChIKeyKRCVYHUEUHHWKT-XOEIKTSYSA-N
MW398.46 g/mol
LogP2.81
Rot. Bonds6

About (9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E,5S)-7-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,5S)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one (PubChem CID 11703984) 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,5S)-7-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,5S)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one
PubChem CID11703984
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name(9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E,5S)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one
SMILESCC(=O)C1=C2C=C3C=C(/C=C/C(C)=C/[C@@H](C)CCO)OC=C3[C@@H](O)[C@]2(C)OC1=O
InChIInChI=1S/C23H26O6/c1-13(9-14(2)7-8-24)5-6-17-10-16-11-19-20(15(3)25)22(27)29-23(19,4)21(26)18(16)12-28-17/h5-6,9-12,14,21,24,26H,7-8H2,1-4H3/b6-5+,13-9+/t14-,21+,23+/m0/s1
InChIKeyKRCVYHUEUHHWKT-XOEIKTSYSA-N
XLogP2.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.81
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,5S)-7-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,5S)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one (CID 11703984) is (9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E,5S)-7-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,5S)-7-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,5S)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one is CC(=O)C1=C2C=C3C=C(/C=C/C(C)=C/[C@@H](C)CCO)OC=C3[C@@H](O)[C@]2(C)OC1=O.
What is the InChIKey of (9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E,5S)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one?
The InChIKey is KRCVYHUEUHHWKT-XOEIKTSYSA-N. The full InChI is InChI=1S/C23H26O6/c1-13(9-14(2)7-8-24)5-6-17-10-16-11-19-20(15(3)25)22(27)29-23(19,4)21(26)18(16)12-28-17/h5-6,9-12,14,21,24,26H,7-8H2,1-4H3/b6-5+,13-9+/t14-,21+,23+/m0/s1.
What are the key properties of (9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E,5S)-7-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,5S)-7-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 2.81, 6 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,5S)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one is sourced from PubChem (CID 11703984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).