(3R)-3-chloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione

C25H29ClO5 — CID 73335000

About (3R)-3-chloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione

(3R)-3-chloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione (PubChem CID 73335000) has the molecular formula C25H29ClO5 and a molecular weight of 444.96 g/mol. Its IUPAC name is (3R)-3-chloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione.

Molecular Properties

• Compound Name: (3R)-3-chloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione
• PubChem CID: 73335000
• Molecular Formula: C25H29ClO5
• Molecular Weight: 444.96 g/mol
• Exact Mass: 444.17
• IUPAC Name: (3R)-3-chloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione
• SMILES: CC(C)=CCC/C(C)=C/CC12OC(C)(C)[C@H](Cl)C=C1C(=O)c1c(O)cc(O)cc1C2=O
• InChI: InChI=1S/C25H29ClO5/c1-14(2)7-6-8-15(3)9-10-25-18(13-20(26)24(4,5)31-25)22(29)21-17(23(25)30)11-16(27)12-19(21)28/h7,9,11-13,20,27-28H,6,8,10H2,1-5H3/b15-9+/t20-,25?/m1/s1
• InChIKey: KHMPPAOMVRXPHR-FZCFYUGWSA-N
• XLogP: 5.64
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.96
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-chloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione?

The IUPAC name of (3R)-3-chloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione (CID 73335000) is (3R)-3-chloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione.

What is the SMILES notation for (3R)-3-chloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione?

The canonical SMILES for (3R)-3-chloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione is CC(C)=CCC/C(C)=C/CC12OC(C)(C)[C@H](Cl)C=C1C(=O)c1c(O)cc(O)cc1C2=O.

What is the InChIKey of (3R)-3-chloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione?

The InChIKey is KHMPPAOMVRXPHR-FZCFYUGWSA-N. The full InChI is InChI=1S/C25H29ClO5/c1-14(2)7-6-8-15(3)9-10-25-18(13-20(26)24(4,5)31-25)22(29)21-17(23(25)30)11-16(27)12-19(21)28/h7,9,11-13,20,27-28H,6,8,10H2,1-5H3/b15-9+/t20-,25?/m1/s1.

What are the key properties of (3R)-3-chloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione?

(3R)-3-chloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione has a molecular weight of 444.96 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-chloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione is sourced from PubChem (CID 73335000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).