(1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione

C24H32O6 — CID 102354386

IUPAC(1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione
SMILESC/C1=C/C[C@@H]2C(C(C)C)=CC(=O)O[C@@]2(C)CC/C(C)=C2/OC(=O)[C@H]3[C@@H]2[C@H]1O[C@@]3(C)O
InChIInChI=1S/C24H32O6/c1-12(2)15-11-17(25)29-23(5)10-9-14(4)20-18-19(22(26)28-20)24(6,27)30-21(18)13(3)7-8-16(15)23/h7,11-12,16,18-19,21,27H,8-10H2,1-6H3/b13-7-,20-14+/t16-,18+,19-,21+,23+,24-/m1/s1
InChIKeyYFSGXEZLCNEFQI-TUCOXLGHSA-N
MW416.51 g/mol
LogP3.80
Rot. Bonds1

About (1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione

(1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione (PubChem CID 102354386) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is (1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione.

Molecular Properties

Compound Name(1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione
PubChem CID102354386
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name(1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione
SMILESC/C1=C/C[C@@H]2C(C(C)C)=CC(=O)O[C@@]2(C)CC/C(C)=C2/OC(=O)[C@H]3[C@@H]2[C@H]1O[C@@]3(C)O
InChIInChI=1S/C24H32O6/c1-12(2)15-11-17(25)29-23(5)10-9-14(4)20-18-19(22(26)28-20)24(6,27)30-21(18)13(3)7-8-16(15)23/h7,11-12,16,18-19,21,27H,8-10H2,1-6H3/b13-7-,20-14+/t16-,18+,19-,21+,23+,24-/m1/s1
InChIKeyYFSGXEZLCNEFQI-TUCOXLGHSA-N
XLogP3.80
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione?
The IUPAC name of (1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione (CID 102354386) is (1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione.
What is the SMILES notation for (1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione?
The canonical SMILES for (1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione is C/C1=C/C[C@@H]2C(C(C)C)=CC(=O)O[C@@]2(C)CC/C(C)=C2/OC(=O)[C@H]3[C@@H]2[C@H]1O[C@@]3(C)O.
What is the InChIKey of (1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione?
The InChIKey is YFSGXEZLCNEFQI-TUCOXLGHSA-N. The full InChI is InChI=1S/C24H32O6/c1-12(2)15-11-17(25)29-23(5)10-9-14(4)20-18-19(22(26)28-20)24(6,27)30-21(18)13(3)7-8-16(15)23/h7,11-12,16,18-19,21,27H,8-10H2,1-6H3/b13-7-,20-14+/t16-,18+,19-,21+,23+,24-/m1/s1.
What are the key properties of (1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione?
(1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione has a molecular weight of 416.51 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione is sourced from PubChem (CID 102354386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).