(3E,7E,11E,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione

C26H34O4 — CID 102285534

About (3E,7E,11E,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione

(3E,7E,11E,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione (PubChem CID 102285534) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is (3E,7E,11E,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione.

Molecular Properties

• Compound Name: (3E,7E,11E,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione
• PubChem CID: 102285534
• Molecular Formula: C26H34O4
• Molecular Weight: 410.55 g/mol
• Exact Mass: 410.25
• IUPAC Name: (3E,7E,11E,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione
• SMILES: CC(C)=C[C@@H]1C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC2=C(O)C(=O)C1=C(O)C2=O
• InChI: InChI=1S/C26H34O4/c1-16(2)14-20-15-19(5)11-7-9-17(3)8-6-10-18(4)12-13-21-23(27)25(29)22(20)26(30)24(21)28/h8,11-12,14,20,27,30H,6-7,9-10,13,15H2,1-5H3/b17-8+,18-12+,19-11+/t20-/m1/s1
• InChIKey: KKLNZLFIECUADF-UYSOGGTPSA-N
• XLogP: 6.54
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.55
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,7E,11E,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione?

The IUPAC name of (3E,7E,11E,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione (CID 102285534) is (3E,7E,11E,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione.

What is the SMILES notation for (3E,7E,11E,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione?

The canonical SMILES for (3E,7E,11E,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione is CC(C)=C[C@@H]1C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC2=C(O)C(=O)C1=C(O)C2=O.

What is the InChIKey of (3E,7E,11E,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione?

The InChIKey is KKLNZLFIECUADF-UYSOGGTPSA-N. The full InChI is InChI=1S/C26H34O4/c1-16(2)14-20-15-19(5)11-7-9-17(3)8-6-10-18(4)12-13-21-23(27)25(29)22(20)26(30)24(21)28/h8,11-12,14,20,27,30H,6-7,9-10,13,15H2,1-5H3/b17-8+,18-12+,19-11+/t20-/m1/s1.

What are the key properties of (3E,7E,11E,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione?

(3E,7E,11E,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione has a molecular weight of 410.55 g/mol, XLogP of 6.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,7E,11E,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione is sourced from PubChem (CID 102285534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).