(1R,2R,6Z,10S,11S,16Z)-6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-dione

C24H28O4 — CID 163073901

About (1R,2R,6Z,10S,11S,16Z)-6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-dione

(1R,2R,6Z,10S,11S,16Z)-6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-dione (PubChem CID 163073901) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is (1R,2R,6Z,10S,11S,16Z)-6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-dione.

Molecular Properties

• Compound Name: (1R,2R,6Z,10S,11S,16Z)-6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-dione
• PubChem CID: 163073901
• Molecular Formula: C24H28O4
• Molecular Weight: 380.48 g/mol
• Exact Mass: 380.20
• IUPAC Name: (1R,2R,6Z,10S,11S,16Z)-6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-dione
• SMILES: CCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@@H]2[C@]23CCC=C[C@]12C(=O)O/C3=C\CCC
• InChI: InChI=1S/C24H28O4/c1-3-5-9-17-15-11-12-16-20(19(15)21(25)27-17)24-14-8-7-13-23(16,24)22(26)28-18(24)10-6-4-2/h7,9-10,13,16,20H,3-6,8,11-12,14H2,1-2H3/b17-9-,18-10-/t16-,20-,23+,24+/m0/s1
• InChIKey: UHSPLLCHEOVMGH-RPPFHUSISA-N
• XLogP: 5.13
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.48
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6Z,10S,11S,16Z)-6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-dione?

The IUPAC name of (1R,2R,6Z,10S,11S,16Z)-6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-dione (CID 163073901) is (1R,2R,6Z,10S,11S,16Z)-6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-dione.

What is the SMILES notation for (1R,2R,6Z,10S,11S,16Z)-6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-dione?

The canonical SMILES for (1R,2R,6Z,10S,11S,16Z)-6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-dione is CCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@@H]2[C@]23CCC=C[C@]12C(=O)O/C3=C\CCC.

What is the InChIKey of (1R,2R,6Z,10S,11S,16Z)-6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-dione?

The InChIKey is UHSPLLCHEOVMGH-RPPFHUSISA-N. The full InChI is InChI=1S/C24H28O4/c1-3-5-9-17-15-11-12-16-20(19(15)21(25)27-17)24-14-8-7-13-23(16,24)22(26)28-18(24)10-6-4-2/h7,9-10,13,16,20H,3-6,8,11-12,14H2,1-2H3/b17-9-,18-10-/t16-,20-,23+,24+/m0/s1.

What are the key properties of (1R,2R,6Z,10S,11S,16Z)-6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-dione?

(1R,2R,6Z,10S,11S,16Z)-6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-dione has a molecular weight of 380.48 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6Z,10S,11S,16Z)-6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-dione is sourced from PubChem (CID 163073901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).