(1S,6Z,8R,10S,12Z)-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[6.6.0]tetradeca-6,12-dien-3-one

C22H38O4Si — CID 11112024

About (1S,6Z,8R,10S,12Z)-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[6.6.0]tetradeca-6,12-dien-3-one

(1S,6Z,8R,10S,12Z)-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[6.6.0]tetradeca-6,12-dien-3-one (PubChem CID 11112024) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is (1S,6Z,8R,10S,12Z)-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[6.6.0]tetradeca-6,12-dien-3-one.

Molecular Properties

• Compound Name: (1S,6Z,8R,10S,12Z)-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[6.6.0]tetradeca-6,12-dien-3-one
• PubChem CID: 11112024
• Molecular Formula: C22H38O4Si
• Molecular Weight: 394.63 g/mol
• Exact Mass: 394.25
• IUPAC Name: (1S,6Z,8R,10S,12Z)-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[6.6.0]tetradeca-6,12-dien-3-one
• SMILES: CC(C)[Si](OC[C@@H]1C/C=C\C[C@@H]2OC(=O)CC/C=C\[C@H]2O1)(C(C)C)C(C)C
• InChI: InChI=1S/C22H38O4Si/c1-16(2)27(17(3)4,18(5)6)24-15-19-11-7-8-13-21-20(25-19)12-9-10-14-22(23)26-21/h7-9,12,16-21H,10-11,13-15H2,1-6H3/b8-7-,12-9-/t19-,20+,21-/m0/s1
• InChIKey: LUBRNUOUWAUEAS-BDPLXEADSA-N
• XLogP: 5.54
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.63
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,6Z,8R,10S,12Z)-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[6.6.0]tetradeca-6,12-dien-3-one?

The IUPAC name of (1S,6Z,8R,10S,12Z)-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[6.6.0]tetradeca-6,12-dien-3-one (CID 11112024) is (1S,6Z,8R,10S,12Z)-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[6.6.0]tetradeca-6,12-dien-3-one.

What is the SMILES notation for (1S,6Z,8R,10S,12Z)-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[6.6.0]tetradeca-6,12-dien-3-one?

The canonical SMILES for (1S,6Z,8R,10S,12Z)-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[6.6.0]tetradeca-6,12-dien-3-one is CC(C)[Si](OC[C@@H]1C/C=C\C[C@@H]2OC(=O)CC/C=C\[C@H]2O1)(C(C)C)C(C)C.

What is the InChIKey of (1S,6Z,8R,10S,12Z)-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[6.6.0]tetradeca-6,12-dien-3-one?

The InChIKey is LUBRNUOUWAUEAS-BDPLXEADSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-16(2)27(17(3)4,18(5)6)24-15-19-11-7-8-13-21-20(25-19)12-9-10-14-22(23)26-21/h7-9,12,16-21H,10-11,13-15H2,1-6H3/b8-7-,12-9-/t19-,20+,21-/m0/s1.

What are the key properties of (1S,6Z,8R,10S,12Z)-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[6.6.0]tetradeca-6,12-dien-3-one?

(1S,6Z,8R,10S,12Z)-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[6.6.0]tetradeca-6,12-dien-3-one has a molecular weight of 394.63 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6Z,8R,10S,12Z)-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[6.6.0]tetradeca-6,12-dien-3-one is sourced from PubChem (CID 11112024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).