8-[(3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-10a-yl]-2,6-dimethylocta-2,6-dienal

C25H28Cl2O6 — CID 139586143

About 8-[(3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-10a-yl]-2,6-dimethylocta-2,6-dienal

8-[(3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-10a-yl]-2,6-dimethylocta-2,6-dienal (PubChem CID 139586143) has the molecular formula C25H28Cl2O6 and a molecular weight of 495.40 g/mol. Its IUPAC name is 8-[(3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-10a-yl]-2,6-dimethylocta-2,6-dienal.

Molecular Properties

• Compound Name: 8-[(3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-10a-yl]-2,6-dimethylocta-2,6-dienal
• PubChem CID: 139586143
• Molecular Formula: C25H28Cl2O6
• Molecular Weight: 495.40 g/mol
• Exact Mass: 494.13
• IUPAC Name: 8-[(3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-10a-yl]-2,6-dimethylocta-2,6-dienal
• SMILES: CC(C=O)=CCCC(C)=CC[C@@]12OC(C)(C)[C@H](Cl)C[C@]1(Cl)C(=O)c1c(O)cc(O)cc1C2=O
• InChI: InChI=1S/C25H28Cl2O6/c1-14(6-5-7-15(2)13-28)8-9-25-21(31)17-10-16(29)11-18(30)20(17)22(32)24(25,27)12-19(26)23(3,4)33-25/h7-8,10-11,13,19,29-30H,5-6,9,12H2,1-4H3/t19-,24+,25+/m1/s1
• InChIKey: FPOOHFGLFKYUON-NGXZDTIWSA-N
• XLogP: 5.26
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.40
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-10a-yl]-2,6-dimethylocta-2,6-dienal?

The IUPAC name of 8-[(3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-10a-yl]-2,6-dimethylocta-2,6-dienal (CID 139586143) is 8-[(3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-10a-yl]-2,6-dimethylocta-2,6-dienal.

What is the SMILES notation for 8-[(3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-10a-yl]-2,6-dimethylocta-2,6-dienal?

The canonical SMILES for 8-[(3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-10a-yl]-2,6-dimethylocta-2,6-dienal is CC(C=O)=CCCC(C)=CC[C@@]12OC(C)(C)[C@H](Cl)C[C@]1(Cl)C(=O)c1c(O)cc(O)cc1C2=O.

What is the InChIKey of 8-[(3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-10a-yl]-2,6-dimethylocta-2,6-dienal?

The InChIKey is FPOOHFGLFKYUON-NGXZDTIWSA-N. The full InChI is InChI=1S/C25H28Cl2O6/c1-14(6-5-7-15(2)13-28)8-9-25-21(31)17-10-16(29)11-18(30)20(17)22(32)24(25,27)12-19(26)23(3,4)33-25/h7-8,10-11,13,19,29-30H,5-6,9,12H2,1-4H3/t19-,24+,25+/m1/s1.

What are the key properties of 8-[(3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-10a-yl]-2,6-dimethylocta-2,6-dienal?

8-[(3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-10a-yl]-2,6-dimethylocta-2,6-dienal has a molecular weight of 495.40 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-10a-yl]-2,6-dimethylocta-2,6-dienal is sourced from PubChem (CID 139586143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).