(1S,3S,6'aR,9'aS)-1-methyl-2',2',4',4'-tetra(propan-2-yl)spiro[1H-[1,3]oxazolo[3,4-c]pyrimidine-3,8'-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine]-5,7-dione

C23H40N2O7Si2 — CID 15334181

IUPAC(1S,3S,6'aR,9'aS)-1-methyl-2',2',4',4'-tetra(propan-2-yl)spiro[1H-[1,3]oxazolo[3,4-c]pyrimidine-3,8'-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine]-5,7-dione
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@]3(C[C@@H]2O[Si](C(C)C)(C(C)C)O1)O[C@@H](C)c1cc(=O)[nH]c(=O)n13
InChIInChI=1S/C23H40N2O7Si2/c1-13(2)33(14(3)4)28-12-20-19(31-34(32-33,15(5)6)16(7)8)11-23(30-20)25-18(17(9)29-23)10-21(26)24-22(25)27/h10,13-17,19-20H,11-12H2,1-9H3,(H,24,26,27)/t17-,19-,20+,23-/m0/s1
InChIKeyARUVDKGXDOYRJJ-YPIYEQTHSA-N
MW512.75 g/mol
LogP3.98
Rot. Bonds4

About (1S,3S,6'aR,9'aS)-1-methyl-2',2',4',4'-tetra(propan-2-yl)spiro[1H-[1,3]oxazolo[3,4-c]pyrimidine-3,8'-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine]-5,7-dione

(1S,3S,6'aR,9'aS)-1-methyl-2',2',4',4'-tetra(propan-2-yl)spiro[1H-[1,3]oxazolo[3,4-c]pyrimidine-3,8'-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine]-5,7-dione (PubChem CID 15334181) has the molecular formula C23H40N2O7Si2 and a molecular weight of 512.75 g/mol. Its IUPAC name is (1S,3S,6'aR,9'aS)-1-methyl-2',2',4',4'-tetra(propan-2-yl)spiro[1H-[1,3]oxazolo[3,4-c]pyrimidine-3,8'-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine]-5,7-dione.

Molecular Properties

Compound Name(1S,3S,6'aR,9'aS)-1-methyl-2',2',4',4'-tetra(propan-2-yl)spiro[1H-[1,3]oxazolo[3,4-c]pyrimidine-3,8'-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine]-5,7-dione
PubChem CID15334181
Molecular FormulaC23H40N2O7Si2
Molecular Weight512.75 g/mol
Exact Mass512.24
IUPAC Name(1S,3S,6'aR,9'aS)-1-methyl-2',2',4',4'-tetra(propan-2-yl)spiro[1H-[1,3]oxazolo[3,4-c]pyrimidine-3,8'-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine]-5,7-dione
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@]3(C[C@@H]2O[Si](C(C)C)(C(C)C)O1)O[C@@H](C)c1cc(=O)[nH]c(=O)n13
InChIInChI=1S/C23H40N2O7Si2/c1-13(2)33(14(3)4)28-12-20-19(31-34(32-33,15(5)6)16(7)8)11-23(30-20)25-18(17(9)29-23)10-21(26)24-22(25)27/h10,13-17,19-20H,11-12H2,1-9H3,(H,24,26,27)/t17-,19-,20+,23-/m0/s1
InChIKeyARUVDKGXDOYRJJ-YPIYEQTHSA-N
XLogP3.98
TPSA101.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.75
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,3S,6'aR,9'aS)-1-methyl-2',2',4',4'-tetra(propan-2-yl)spiro[1H-[1,3]oxazolo[3,4-c]pyrimidine-3,8'-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine]-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6'aR,9'aS)-1-methyl-2',2',4',4'-tetra(propan-2-yl)spiro[1H-[1,3]oxazolo[3,4-c]pyrimidine-3,8'-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine]-5,7-dione?
The IUPAC name of (1S,3S,6'aR,9'aS)-1-methyl-2',2',4',4'-tetra(propan-2-yl)spiro[1H-[1,3]oxazolo[3,4-c]pyrimidine-3,8'-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine]-5,7-dione (CID 15334181) is (1S,3S,6'aR,9'aS)-1-methyl-2',2',4',4'-tetra(propan-2-yl)spiro[1H-[1,3]oxazolo[3,4-c]pyrimidine-3,8'-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine]-5,7-dione.
What is the SMILES notation for (1S,3S,6'aR,9'aS)-1-methyl-2',2',4',4'-tetra(propan-2-yl)spiro[1H-[1,3]oxazolo[3,4-c]pyrimidine-3,8'-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine]-5,7-dione?
The canonical SMILES for (1S,3S,6'aR,9'aS)-1-methyl-2',2',4',4'-tetra(propan-2-yl)spiro[1H-[1,3]oxazolo[3,4-c]pyrimidine-3,8'-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine]-5,7-dione is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@]3(C[C@@H]2O[Si](C(C)C)(C(C)C)O1)O[C@@H](C)c1cc(=O)[nH]c(=O)n13.
What is the InChIKey of (1S,3S,6'aR,9'aS)-1-methyl-2',2',4',4'-tetra(propan-2-yl)spiro[1H-[1,3]oxazolo[3,4-c]pyrimidine-3,8'-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine]-5,7-dione?
The InChIKey is ARUVDKGXDOYRJJ-YPIYEQTHSA-N. The full InChI is InChI=1S/C23H40N2O7Si2/c1-13(2)33(14(3)4)28-12-20-19(31-34(32-33,15(5)6)16(7)8)11-23(30-20)25-18(17(9)29-23)10-21(26)24-22(25)27/h10,13-17,19-20H,11-12H2,1-9H3,(H,24,26,27)/t17-,19-,20+,23-/m0/s1.
What are the key properties of (1S,3S,6'aR,9'aS)-1-methyl-2',2',4',4'-tetra(propan-2-yl)spiro[1H-[1,3]oxazolo[3,4-c]pyrimidine-3,8'-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine]-5,7-dione?
(1S,3S,6'aR,9'aS)-1-methyl-2',2',4',4'-tetra(propan-2-yl)spiro[1H-[1,3]oxazolo[3,4-c]pyrimidine-3,8'-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine]-5,7-dione has a molecular weight of 512.75 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6'aR,9'aS)-1-methyl-2',2',4',4'-tetra(propan-2-yl)spiro[1H-[1,3]oxazolo[3,4-c]pyrimidine-3,8'-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine]-5,7-dione is sourced from PubChem (CID 15334181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).