(6aS)-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione

C23H26O6 — CID 53355898

IUPAC(6aS)-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione
SMILESCC[C@H](C)/C=C/C1=CC2=CC(=O)[C@@]3(C)OC(=O)C(C(=O)C(C)[C@@H](C)O)=C3C2=CO1
InChIInChI=1S/C23H26O6/c1-6-12(2)7-8-16-9-15-10-18(25)23(5)20(17(15)11-28-16)19(22(27)29-23)21(26)13(3)14(4)24/h7-14,24H,6H2,1-5H3/b8-7+/t12-,13?,14+,23+/m0/s1
InChIKeyHKVYPGSRVJADQC-KXJQDHJFSA-N
MW398.46 g/mol
LogP3.09
Rot. Bonds6

About (6aS)-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione

(6aS)-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione (PubChem CID 53355898) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is (6aS)-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name(6aS)-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione
PubChem CID53355898
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name(6aS)-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione
SMILESCC[C@H](C)/C=C/C1=CC2=CC(=O)[C@@]3(C)OC(=O)C(C(=O)C(C)[C@@H](C)O)=C3C2=CO1
InChIInChI=1S/C23H26O6/c1-6-12(2)7-8-16-9-15-10-18(25)23(5)20(17(15)11-28-16)19(22(27)29-23)21(26)13(3)14(4)24/h7-14,24H,6H2,1-5H3/b8-7+/t12-,13?,14+,23+/m0/s1
InChIKeyHKVYPGSRVJADQC-KXJQDHJFSA-N
XLogP3.09
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS)-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione?
The IUPAC name of (6aS)-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione (CID 53355898) is (6aS)-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for (6aS)-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione?
The canonical SMILES for (6aS)-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione is CC[C@H](C)/C=C/C1=CC2=CC(=O)[C@@]3(C)OC(=O)C(C(=O)C(C)[C@@H](C)O)=C3C2=CO1.
What is the InChIKey of (6aS)-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione?
The InChIKey is HKVYPGSRVJADQC-KXJQDHJFSA-N. The full InChI is InChI=1S/C23H26O6/c1-6-12(2)7-8-16-9-15-10-18(25)23(5)20(17(15)11-28-16)19(22(27)29-23)21(26)13(3)14(4)24/h7-14,24H,6H2,1-5H3/b8-7+/t12-,13?,14+,23+/m0/s1.
What are the key properties of (6aS)-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione?
(6aS)-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione has a molecular weight of 398.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 53355898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).