(6aR,9R,9aS)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione

C23H27BrO5 — CID 6475613

IUPAC(6aR,9R,9aS)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione
SMILESCC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Br)C(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2CO1
InChIInChI=1S/C23H27BrO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-28-15)19-18(14(4)25)22(27)29-23(19,5)21(26)20(16)24/h7-10,12,17-19H,6,11H2,1-5H3/b8-7+,13-9+/t12-,17?,18-,19-,23+/m0/s1
InChIKeyBJPDUUWGUBYYMZ-HPTMPGDISA-N
MW463.37 g/mol
LogP4.43
Rot. Bonds5

About (6aR,9R,9aS)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione

(6aR,9R,9aS)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione (PubChem CID 6475613) has the molecular formula C23H27BrO5 and a molecular weight of 463.37 g/mol. Its IUPAC name is (6aR,9R,9aS)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name(6aR,9R,9aS)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione
PubChem CID6475613
Molecular FormulaC23H27BrO5
Molecular Weight463.37 g/mol
Exact Mass462.10
IUPAC Name(6aR,9R,9aS)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione
SMILESCC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Br)C(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2CO1
InChIInChI=1S/C23H27BrO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-28-15)19-18(14(4)25)22(27)29-23(19,5)21(26)20(16)24/h7-10,12,17-19H,6,11H2,1-5H3/b8-7+,13-9+/t12-,17?,18-,19-,23+/m0/s1
InChIKeyBJPDUUWGUBYYMZ-HPTMPGDISA-N
XLogP4.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 54.43
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R,9aS)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione?
The IUPAC name of (6aR,9R,9aS)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione (CID 6475613) is (6aR,9R,9aS)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for (6aR,9R,9aS)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione?
The canonical SMILES for (6aR,9R,9aS)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione is CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Br)C(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2CO1.
What is the InChIKey of (6aR,9R,9aS)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione?
The InChIKey is BJPDUUWGUBYYMZ-HPTMPGDISA-N. The full InChI is InChI=1S/C23H27BrO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-28-15)19-18(14(4)25)22(27)29-23(19,5)21(26)20(16)24/h7-10,12,17-19H,6,11H2,1-5H3/b8-7+,13-9+/t12-,17?,18-,19-,23+/m0/s1.
What are the key properties of (6aR,9R,9aS)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione?
(6aR,9R,9aS)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione has a molecular weight of 463.37 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R,9aS)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 6475613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).