(6aS,9R,9aS)-9-[(E)-but-2-enoyl]-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

C25H27ClO5 — CID 162866146

IUPAC(6aS,9R,9aS)-9-[(E)-but-2-enoyl]-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESC/C=C/C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(Cl)=C3C=C(/C=C/C(C)=C/[C@H](C)CC)OC=C3[C@H]12
InChIInChI=1S/C25H27ClO5/c1-6-8-19(27)20-21-18-13-30-16(10-9-15(4)11-14(3)7-2)12-17(18)22(26)23(28)25(21,5)31-24(20)29/h6,8-14,20-21H,7H2,1-5H3/b8-6+,10-9+,15-11+/t14-,20+,21-,25+/m1/s1
InChIKeyCSVQAYRULZSEOH-LHCCQVDASA-N
MW442.94 g/mol
LogP5.10
Rot. Bonds6

About (6aS,9R,9aS)-9-[(E)-but-2-enoyl]-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

(6aS,9R,9aS)-9-[(E)-but-2-enoyl]-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (PubChem CID 162866146) has the molecular formula C25H27ClO5 and a molecular weight of 442.94 g/mol. Its IUPAC name is (6aS,9R,9aS)-9-[(E)-but-2-enoyl]-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name(6aS,9R,9aS)-9-[(E)-but-2-enoyl]-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
PubChem CID162866146
Molecular FormulaC25H27ClO5
Molecular Weight442.94 g/mol
Exact Mass442.15
IUPAC Name(6aS,9R,9aS)-9-[(E)-but-2-enoyl]-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESC/C=C/C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(Cl)=C3C=C(/C=C/C(C)=C/[C@H](C)CC)OC=C3[C@H]12
InChIInChI=1S/C25H27ClO5/c1-6-8-19(27)20-21-18-13-30-16(10-9-15(4)11-14(3)7-2)12-17(18)22(26)23(28)25(21,5)31-24(20)29/h6,8-14,20-21H,7H2,1-5H3/b8-6+,10-9+,15-11+/t14-,20+,21-,25+/m1/s1
InChIKeyCSVQAYRULZSEOH-LHCCQVDASA-N
XLogP5.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.94
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS,9R,9aS)-9-[(E)-but-2-enoyl]-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The IUPAC name of (6aS,9R,9aS)-9-[(E)-but-2-enoyl]-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (CID 162866146) is (6aS,9R,9aS)-9-[(E)-but-2-enoyl]-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for (6aS,9R,9aS)-9-[(E)-but-2-enoyl]-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The canonical SMILES for (6aS,9R,9aS)-9-[(E)-but-2-enoyl]-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is C/C=C/C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(Cl)=C3C=C(/C=C/C(C)=C/[C@H](C)CC)OC=C3[C@H]12.
What is the InChIKey of (6aS,9R,9aS)-9-[(E)-but-2-enoyl]-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The InChIKey is CSVQAYRULZSEOH-LHCCQVDASA-N. The full InChI is InChI=1S/C25H27ClO5/c1-6-8-19(27)20-21-18-13-30-16(10-9-15(4)11-14(3)7-2)12-17(18)22(26)23(28)25(21,5)31-24(20)29/h6,8-14,20-21H,7H2,1-5H3/b8-6+,10-9+,15-11+/t14-,20+,21-,25+/m1/s1.
What are the key properties of (6aS,9R,9aS)-9-[(E)-but-2-enoyl]-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
(6aS,9R,9aS)-9-[(E)-but-2-enoyl]-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione has a molecular weight of 442.94 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,9R,9aS)-9-[(E)-but-2-enoyl]-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 162866146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).