(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione;(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

C46H50Cl2O10 — CID 6473852

IUPAC(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione;(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESCC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1.CC[C@H](C)/C=C(C)\C=C\C1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1
InChIInChI=1S/2C23H25ClO5/c2*1-6-12(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/h2*7-12,18-19H,6H2,1-5H3/b8-7+,13-9+;8-7+,13-9-/t2*12-,18-,19-,23+/m00/s1
InChIKeyHOXNLNDCOZREEF-OCWWFWPBSA-N
MW833.80 g/mol
LogP9.09
Rot. Bonds10

About (6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione;(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione;(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (PubChem CID 6473852) has the molecular formula C46H50Cl2O10 and a molecular weight of 833.80 g/mol. Its IUPAC name is (6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione;(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione;(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
PubChem CID6473852
Molecular FormulaC46H50Cl2O10
Molecular Weight833.80 g/mol
Exact Mass832.28
IUPAC Name(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione;(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESCC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1.CC[C@H](C)/C=C(C)\C=C\C1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1
InChIInChI=1S/2C23H25ClO5/c2*1-6-12(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/h2*7-12,18-19H,6H2,1-5H3/b8-7+,13-9+;8-7+,13-9-/t2*12-,18-,19-,23+/m00/s1
InChIKeyHOXNLNDCOZREEF-OCWWFWPBSA-N
XLogP9.09
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.80
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze (6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione;(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione;(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The IUPAC name of (6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione;(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (CID 6473852) is (6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione;(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for (6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione;(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The canonical SMILES for (6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione;(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1.CC[C@H](C)/C=C(C)\C=C\C1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1.
What is the InChIKey of (6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione;(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The InChIKey is HOXNLNDCOZREEF-OCWWFWPBSA-N. The full InChI is InChI=1S/2C23H25ClO5/c2*1-6-12(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/h2*7-12,18-19H,6H2,1-5H3/b8-7+,13-9+;8-7+,13-9-/t2*12-,18-,19-,23+/m00/s1.
What are the key properties of (6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione;(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione;(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione has a molecular weight of 833.80 g/mol, XLogP of 9.09, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione;(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 6473852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).