(4S,6E,10E)-4-ethenyl-12,16,18-trihydroxy-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one

C24H30O6 — CID 131970823

About (4S,6E,10E)-4-ethenyl-12,16,18-trihydroxy-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one

(4S,6E,10E)-4-ethenyl-12,16,18-trihydroxy-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one (PubChem CID 131970823) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is (4S,6E,10E)-4-ethenyl-12,16,18-trihydroxy-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one.

Molecular Properties

• Compound Name: (4S,6E,10E)-4-ethenyl-12,16,18-trihydroxy-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
• PubChem CID: 131970823
• Molecular Formula: C24H30O6
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.20
• IUPAC Name: (4S,6E,10E)-4-ethenyl-12,16,18-trihydroxy-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
• SMILES: C=C[C@@H]1C/C=C/CC/C=C/C(O)Cc2c(c(O)cc(O)c2C2CCCCO2)C(=O)O1
• InChI: InChI=1S/C24H30O6/c1-2-17-11-7-5-3-4-6-10-16(25)14-18-22(21-12-8-9-13-29-21)19(26)15-20(27)23(18)24(28)30-17/h2,5-7,10,15-17,21,25-27H,1,3-4,8-9,11-14H2/b7-5+,10-6+/t16?,17-,21?/m1/s1
• InChIKey: WSJLPRPSFLFURQ-DQMLCQINSA-N
• XLogP: 4.25
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.50
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,6E,10E)-4-ethenyl-12,16,18-trihydroxy-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

The IUPAC name of (4S,6E,10E)-4-ethenyl-12,16,18-trihydroxy-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one (CID 131970823) is (4S,6E,10E)-4-ethenyl-12,16,18-trihydroxy-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one.

What is the SMILES notation for (4S,6E,10E)-4-ethenyl-12,16,18-trihydroxy-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

The canonical SMILES for (4S,6E,10E)-4-ethenyl-12,16,18-trihydroxy-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one is C=C[C@@H]1C/C=C/CC/C=C/C(O)Cc2c(c(O)cc(O)c2C2CCCCO2)C(=O)O1.

What is the InChIKey of (4S,6E,10E)-4-ethenyl-12,16,18-trihydroxy-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

The InChIKey is WSJLPRPSFLFURQ-DQMLCQINSA-N. The full InChI is InChI=1S/C24H30O6/c1-2-17-11-7-5-3-4-6-10-16(25)14-18-22(21-12-8-9-13-29-21)19(26)15-20(27)23(18)24(28)30-17/h2,5-7,10,15-17,21,25-27H,1,3-4,8-9,11-14H2/b7-5+,10-6+/t16?,17-,21?/m1/s1.

What are the key properties of (4S,6E,10E)-4-ethenyl-12,16,18-trihydroxy-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

(4S,6E,10E)-4-ethenyl-12,16,18-trihydroxy-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one has a molecular weight of 414.50 g/mol, XLogP of 4.25, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6E,10E)-4-ethenyl-12,16,18-trihydroxy-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one is sourced from PubChem (CID 131970823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).