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

C23H28O5 — CID 6451070

IUPAC(6aR)-9-acetyl-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=CC(=O)[C@]3(C)OC(=O)C(C(C)=O)C3C2CO1
InChIInChI=1S/C23H28O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(25)23(5)21(18(16)12-27-17)20(15(4)24)22(26)28-23/h7-11,13,18,20-21H,6,12H2,1-5H3/b8-7+,14-9+/t13-,18?,20?,21?,23-/m0/s1
InChIKeyMUZXNENCXNWLKC-SRGKMVLISA-N
MW384.47 g/mol
LogP3.71
Rot. Bonds5

About (6aR)-9-acetyl-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)-9-acetyl-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 6451070) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is (6aR)-9-acetyl-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)-9-acetyl-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 CID6451070
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name(6aR)-9-acetyl-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=CC(=O)[C@]3(C)OC(=O)C(C(C)=O)C3C2CO1
InChIInChI=1S/C23H28O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(25)23(5)21(18(16)12-27-17)20(15(4)24)22(26)28-23/h7-11,13,18,20-21H,6,12H2,1-5H3/b8-7+,14-9+/t13-,18?,20?,21?,23-/m0/s1
InChIKeyMUZXNENCXNWLKC-SRGKMVLISA-N
XLogP3.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-9-acetyl-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)-9-acetyl-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 6451070) is (6aR)-9-acetyl-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)-9-acetyl-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)-9-acetyl-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=CC(=O)[C@]3(C)OC(=O)C(C(C)=O)C3C2CO1.
What is the InChIKey of (6aR)-9-acetyl-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 MUZXNENCXNWLKC-SRGKMVLISA-N. The full InChI is InChI=1S/C23H28O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(25)23(5)21(18(16)12-27-17)20(15(4)24)22(26)28-23/h7-11,13,18,20-21H,6,12H2,1-5H3/b8-7+,14-9+/t13-,18?,20?,21?,23-/m0/s1.
What are the key properties of (6aR)-9-acetyl-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)-9-acetyl-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 384.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-9-acetyl-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 6451070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).