(6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

C23H27ClO7 — CID 53355897

IUPAC(6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESCC(C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(Cl)=C3C=C(/C=C/[C@@H](C)[C@@H](C)O)OC=C3[C@H]12)[C@H](C)O
InChIInChI=1S/C23H27ClO7/c1-10(12(3)25)6-7-14-8-15-16(9-30-14)18-17(20(27)11(2)13(4)26)22(29)31-23(18,5)21(28)19(15)24/h6-13,17-18,25-26H,1-5H3/b7-6+/t10-,11?,12-,13+,17-,18-,23+/m1/s1
InChIKeyMEPQPODJTXSHEP-FUJFSXSSSA-N
MW450.92 g/mol
LogP2.57
Rot. Bonds6

About (6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

(6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (PubChem CID 53355897) has the molecular formula C23H27ClO7 and a molecular weight of 450.92 g/mol. Its IUPAC name is (6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name(6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
PubChem CID53355897
Molecular FormulaC23H27ClO7
Molecular Weight450.92 g/mol
Exact Mass450.14
IUPAC Name(6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESCC(C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(Cl)=C3C=C(/C=C/[C@@H](C)[C@@H](C)O)OC=C3[C@H]12)[C@H](C)O
InChIInChI=1S/C23H27ClO7/c1-10(12(3)25)6-7-14-8-15-16(9-30-14)18-17(20(27)11(2)13(4)26)22(29)31-23(18,5)21(28)19(15)24/h6-13,17-18,25-26H,1-5H3/b7-6+/t10-,11?,12-,13+,17-,18-,23+/m1/s1
InChIKeyMEPQPODJTXSHEP-FUJFSXSSSA-N
XLogP2.57
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-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 (6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The IUPAC name of (6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (CID 53355897) is (6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for (6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The canonical SMILES for (6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is CC(C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(Cl)=C3C=C(/C=C/[C@@H](C)[C@@H](C)O)OC=C3[C@H]12)[C@H](C)O.
What is the InChIKey of (6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The InChIKey is MEPQPODJTXSHEP-FUJFSXSSSA-N. The full InChI is InChI=1S/C23H27ClO7/c1-10(12(3)25)6-7-14-8-15-16(9-30-14)18-17(20(27)11(2)13(4)26)22(29)31-23(18,5)21(28)19(15)24/h6-13,17-18,25-26H,1-5H3/b7-6+/t10-,11?,12-,13+,17-,18-,23+/m1/s1.
What are the key properties of (6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
(6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione has a molecular weight of 450.92 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 53355897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).