1-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-propoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-(4-methylbenzoyl)pyrimidine-2,4-dione

C32H50N2O8Si2 — CID 70033908

IUPAC1-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-propoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-(4-methylbenzoyl)pyrimidine-2,4-dione
SMILESCCCO[C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1ccc(=O)n(C(=O)c2ccc(C)cc2)c1=O
InChIInChI=1S/C32H50N2O8Si2/c1-11-18-38-29-28-26(19-39-43(20(2)3,21(4)5)42-44(41-28,22(6)7)23(8)9)40-31(29)33-17-16-27(35)34(32(33)37)30(36)25-14-12-24(10)13-15-25/h12-17,20-23,26,28-29,31H,11,18-19H2,1-10H3/t26-,28-,29-,31-/m1/s1
InChIKeySUEAOLASHNSZOG-PYXCEVMUSA-N
MW646.93 g/mol
LogP5.66
Rot. Bonds9

About 1-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-propoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-(4-methylbenzoyl)pyrimidine-2,4-dione

1-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-propoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-(4-methylbenzoyl)pyrimidine-2,4-dione (PubChem CID 70033908) has the molecular formula C32H50N2O8Si2 and a molecular weight of 646.93 g/mol. Its IUPAC name is 1-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-propoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-(4-methylbenzoyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-propoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-(4-methylbenzoyl)pyrimidine-2,4-dione
PubChem CID70033908
Molecular FormulaC32H50N2O8Si2
Molecular Weight646.93 g/mol
Exact Mass646.31
IUPAC Name1-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-propoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-(4-methylbenzoyl)pyrimidine-2,4-dione
SMILESCCCO[C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1ccc(=O)n(C(=O)c2ccc(C)cc2)c1=O
InChIInChI=1S/C32H50N2O8Si2/c1-11-18-38-29-28-26(19-39-43(20(2)3,21(4)5)42-44(41-28,22(6)7)23(8)9)40-31(29)33-17-16-27(35)34(32(33)37)30(36)25-14-12-24(10)13-15-25/h12-17,20-23,26,28-29,31H,11,18-19H2,1-10H3/t26-,28-,29-,31-/m1/s1
InChIKeySUEAOLASHNSZOG-PYXCEVMUSA-N
XLogP5.66
TPSA107.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.93
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-propoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-(4-methylbenzoyl)pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-propoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-(4-methylbenzoyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-propoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-(4-methylbenzoyl)pyrimidine-2,4-dione (CID 70033908) is 1-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-propoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-(4-methylbenzoyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-propoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-(4-methylbenzoyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-propoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-(4-methylbenzoyl)pyrimidine-2,4-dione is CCCO[C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1ccc(=O)n(C(=O)c2ccc(C)cc2)c1=O.
What is the InChIKey of 1-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-propoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-(4-methylbenzoyl)pyrimidine-2,4-dione?
The InChIKey is SUEAOLASHNSZOG-PYXCEVMUSA-N. The full InChI is InChI=1S/C32H50N2O8Si2/c1-11-18-38-29-28-26(19-39-43(20(2)3,21(4)5)42-44(41-28,22(6)7)23(8)9)40-31(29)33-17-16-27(35)34(32(33)37)30(36)25-14-12-24(10)13-15-25/h12-17,20-23,26,28-29,31H,11,18-19H2,1-10H3/t26-,28-,29-,31-/m1/s1.
What are the key properties of 1-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-propoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-(4-methylbenzoyl)pyrimidine-2,4-dione?
1-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-propoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-(4-methylbenzoyl)pyrimidine-2,4-dione has a molecular weight of 646.93 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-propoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-(4-methylbenzoyl)pyrimidine-2,4-dione is sourced from PubChem (CID 70033908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).