(1aR,2R,5R,7S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one

C18H30O5Si — CID 11653286

IUPAC(1aR,2R,5R,7S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one
SMILESCCC[C@@H]1CC2=C(C(=O)O1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@@H]1[C@H]2O
InChIInChI=1S/C18H30O5Si/c1-7-8-10-9-11-12(17(20)21-10)14(16-15(22-16)13(11)19)23-24(5,6)18(2,3)4/h10,13-16,19H,7-9H2,1-6H3/t10-,13+,14-,15-,16+/m1/s1
InChIKeyIZFUGQXEZAXQDF-XNNBJJOUSA-N
MW354.52 g/mol
LogP2.93
Rot. Bonds4

About (1aR,2R,5R,7S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one

(1aR,2R,5R,7S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one (PubChem CID 11653286) has the molecular formula C18H30O5Si and a molecular weight of 354.52 g/mol. Its IUPAC name is (1aR,2R,5R,7S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one.

Molecular Properties

Compound Name(1aR,2R,5R,7S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one
PubChem CID11653286
Molecular FormulaC18H30O5Si
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC Name(1aR,2R,5R,7S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one
SMILESCCC[C@@H]1CC2=C(C(=O)O1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@@H]1[C@H]2O
InChIInChI=1S/C18H30O5Si/c1-7-8-10-9-11-12(17(20)21-10)14(16-15(22-16)13(11)19)23-24(5,6)18(2,3)4/h10,13-16,19H,7-9H2,1-6H3/t10-,13+,14-,15-,16+/m1/s1
InChIKeyIZFUGQXEZAXQDF-XNNBJJOUSA-N
XLogP2.93
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1aR,2R,5R,7S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,2R,5R,7S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one?
The IUPAC name of (1aR,2R,5R,7S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one (CID 11653286) is (1aR,2R,5R,7S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one.
What is the SMILES notation for (1aR,2R,5R,7S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one?
The canonical SMILES for (1aR,2R,5R,7S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one is CCC[C@@H]1CC2=C(C(=O)O1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@@H]1[C@H]2O.
What is the InChIKey of (1aR,2R,5R,7S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one?
The InChIKey is IZFUGQXEZAXQDF-XNNBJJOUSA-N. The full InChI is InChI=1S/C18H30O5Si/c1-7-8-10-9-11-12(17(20)21-10)14(16-15(22-16)13(11)19)23-24(5,6)18(2,3)4/h10,13-16,19H,7-9H2,1-6H3/t10-,13+,14-,15-,16+/m1/s1.
What are the key properties of (1aR,2R,5R,7S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one?
(1aR,2R,5R,7S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one has a molecular weight of 354.52 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2R,5R,7S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one is sourced from PubChem (CID 11653286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).