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

C23H27ClO6 — CID 14583237

IUPAC5-chloro-9-(3-hydroxy-2-methylbutanoyl)-6a-methyl-3-[(E)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESCCC(C)/C=C/C1=CC2=C(Cl)C(=O)C3(C)OC(=O)C(C(=O)C(C)C(C)O)C3C2=CO1
InChIInChI=1S/C23H27ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,17-18,25H,6H2,1-5H3/b8-7+
InChIKeyDLQPRUDQTOCNPH-BQYQJAHWSA-N
MW434.92 g/mol
LogP3.60
Rot. Bonds6

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

5-chloro-9-(3-hydroxy-2-methylbutanoyl)-6a-methyl-3-[(E)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (PubChem CID 14583237) has the molecular formula C23H27ClO6 and a molecular weight of 434.92 g/mol. Its IUPAC name is 5-chloro-9-(3-hydroxy-2-methylbutanoyl)-6a-methyl-3-[(E)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name5-chloro-9-(3-hydroxy-2-methylbutanoyl)-6a-methyl-3-[(E)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
PubChem CID14583237
Molecular FormulaC23H27ClO6
Molecular Weight434.92 g/mol
Exact Mass434.15
IUPAC Name5-chloro-9-(3-hydroxy-2-methylbutanoyl)-6a-methyl-3-[(E)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESCCC(C)/C=C/C1=CC2=C(Cl)C(=O)C3(C)OC(=O)C(C(=O)C(C)C(C)O)C3C2=CO1
InChIInChI=1S/C23H27ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,17-18,25H,6H2,1-5H3/b8-7+
InChIKeyDLQPRUDQTOCNPH-BQYQJAHWSA-N
XLogP3.60
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-9-(3-hydroxy-2-methylbutanoyl)-6a-methyl-3-[(E)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The IUPAC name of 5-chloro-9-(3-hydroxy-2-methylbutanoyl)-6a-methyl-3-[(E)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (CID 14583237) is 5-chloro-9-(3-hydroxy-2-methylbutanoyl)-6a-methyl-3-[(E)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for 5-chloro-9-(3-hydroxy-2-methylbutanoyl)-6a-methyl-3-[(E)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The canonical SMILES for 5-chloro-9-(3-hydroxy-2-methylbutanoyl)-6a-methyl-3-[(E)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is CCC(C)/C=C/C1=CC2=C(Cl)C(=O)C3(C)OC(=O)C(C(=O)C(C)C(C)O)C3C2=CO1.
What is the InChIKey of 5-chloro-9-(3-hydroxy-2-methylbutanoyl)-6a-methyl-3-[(E)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The InChIKey is DLQPRUDQTOCNPH-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H27ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,17-18,25H,6H2,1-5H3/b8-7+.
What are the key properties of 5-chloro-9-(3-hydroxy-2-methylbutanoyl)-6a-methyl-3-[(E)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
5-chloro-9-(3-hydroxy-2-methylbutanoyl)-6a-methyl-3-[(E)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione has a molecular weight of 434.92 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-9-(3-hydroxy-2-methylbutanoyl)-6a-methyl-3-[(E)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 14583237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).