(4aS,7E,7aS)-4a-tert-butyl-7a-hydroxy-1,3-dimethyl-7-(trimethylsilylmethylidene)-5,6-dihydrocyclopenta[d]pyrimidine-2,4-dione

C17H30N2O3Si — CID 102236035

IUPAC(4aS,7E,7aS)-4a-tert-butyl-7a-hydroxy-1,3-dimethyl-7-(trimethylsilylmethylidene)-5,6-dihydrocyclopenta[d]pyrimidine-2,4-dione
SMILESCN1C(=O)N(C)[C@@]2(O)/C(=C/[Si](C)(C)C)CC[C@@]2(C(C)(C)C)C1=O
InChIInChI=1S/C17H30N2O3Si/c1-15(2,3)16-10-9-12(11-23(6,7)8)17(16,22)19(5)14(21)18(4)13(16)20/h11,22H,9-10H2,1-8H3/b12-11+/t16-,17+/m0/s1
InChIKeySRKOLBLCGSWJAW-PUENXVRKSA-N
MW338.52 g/mol
LogP2.83
Rot. Bonds1

About (4aS,7E,7aS)-4a-tert-butyl-7a-hydroxy-1,3-dimethyl-7-(trimethylsilylmethylidene)-5,6-dihydrocyclopenta[d]pyrimidine-2,4-dione

(4aS,7E,7aS)-4a-tert-butyl-7a-hydroxy-1,3-dimethyl-7-(trimethylsilylmethylidene)-5,6-dihydrocyclopenta[d]pyrimidine-2,4-dione (PubChem CID 102236035) has the molecular formula C17H30N2O3Si and a molecular weight of 338.52 g/mol. Its IUPAC name is (4aS,7E,7aS)-4a-tert-butyl-7a-hydroxy-1,3-dimethyl-7-(trimethylsilylmethylidene)-5,6-dihydrocyclopenta[d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7E,7aS)-4a-tert-butyl-7a-hydroxy-1,3-dimethyl-7-(trimethylsilylmethylidene)-5,6-dihydrocyclopenta[d]pyrimidine-2,4-dione
PubChem CID102236035
Molecular FormulaC17H30N2O3Si
Molecular Weight338.52 g/mol
Exact Mass338.20
IUPAC Name(4aS,7E,7aS)-4a-tert-butyl-7a-hydroxy-1,3-dimethyl-7-(trimethylsilylmethylidene)-5,6-dihydrocyclopenta[d]pyrimidine-2,4-dione
SMILESCN1C(=O)N(C)[C@@]2(O)/C(=C/[Si](C)(C)C)CC[C@@]2(C(C)(C)C)C1=O
InChIInChI=1S/C17H30N2O3Si/c1-15(2,3)16-10-9-12(11-23(6,7)8)17(16,22)19(5)14(21)18(4)13(16)20/h11,22H,9-10H2,1-8H3/b12-11+/t16-,17+/m0/s1
InChIKeySRKOLBLCGSWJAW-PUENXVRKSA-N
XLogP2.83
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,7E,7aS)-4a-tert-butyl-7a-hydroxy-1,3-dimethyl-7-(trimethylsilylmethylidene)-5,6-dihydrocyclopenta[d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7E,7aS)-4a-tert-butyl-7a-hydroxy-1,3-dimethyl-7-(trimethylsilylmethylidene)-5,6-dihydrocyclopenta[d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7E,7aS)-4a-tert-butyl-7a-hydroxy-1,3-dimethyl-7-(trimethylsilylmethylidene)-5,6-dihydrocyclopenta[d]pyrimidine-2,4-dione (CID 102236035) is (4aS,7E,7aS)-4a-tert-butyl-7a-hydroxy-1,3-dimethyl-7-(trimethylsilylmethylidene)-5,6-dihydrocyclopenta[d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7E,7aS)-4a-tert-butyl-7a-hydroxy-1,3-dimethyl-7-(trimethylsilylmethylidene)-5,6-dihydrocyclopenta[d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7E,7aS)-4a-tert-butyl-7a-hydroxy-1,3-dimethyl-7-(trimethylsilylmethylidene)-5,6-dihydrocyclopenta[d]pyrimidine-2,4-dione is CN1C(=O)N(C)[C@@]2(O)/C(=C/[Si](C)(C)C)CC[C@@]2(C(C)(C)C)C1=O.
What is the InChIKey of (4aS,7E,7aS)-4a-tert-butyl-7a-hydroxy-1,3-dimethyl-7-(trimethylsilylmethylidene)-5,6-dihydrocyclopenta[d]pyrimidine-2,4-dione?
The InChIKey is SRKOLBLCGSWJAW-PUENXVRKSA-N. The full InChI is InChI=1S/C17H30N2O3Si/c1-15(2,3)16-10-9-12(11-23(6,7)8)17(16,22)19(5)14(21)18(4)13(16)20/h11,22H,9-10H2,1-8H3/b12-11+/t16-,17+/m0/s1.
What are the key properties of (4aS,7E,7aS)-4a-tert-butyl-7a-hydroxy-1,3-dimethyl-7-(trimethylsilylmethylidene)-5,6-dihydrocyclopenta[d]pyrimidine-2,4-dione?
(4aS,7E,7aS)-4a-tert-butyl-7a-hydroxy-1,3-dimethyl-7-(trimethylsilylmethylidene)-5,6-dihydrocyclopenta[d]pyrimidine-2,4-dione has a molecular weight of 338.52 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7E,7aS)-4a-tert-butyl-7a-hydroxy-1,3-dimethyl-7-(trimethylsilylmethylidene)-5,6-dihydrocyclopenta[d]pyrimidine-2,4-dione is sourced from PubChem (CID 102236035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).