N-[(3aR,5S,6R,7R,7aR)-2,2-ditert-butyl-7-hydroxy-5-propan-2-yloxy-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxasilolo[4,5-b]pyran-6-yl]-2,2,2-trifluoroacetamide

C18H32F3NO6Si — CID 177495950

IUPACN-[(3aR,5S,6R,7R,7aR)-2,2-ditert-butyl-7-hydroxy-5-propan-2-yloxy-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxasilolo[4,5-b]pyran-6-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)O[C@H]1O[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2[C@H](O)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C18H32F3NO6Si/c1-9(2)25-13-10(22-15(24)18(19,20)21)11(23)12-14(26-13)28-29(27-12,16(3,4)5)17(6,7)8/h9-14,23H,1-8H3,(H,22,24)/t10-,11-,12-,13+,14-/m1/s1
InChIKeyVGGJVBDKAUWMJP-XGFWRYKXSA-N
MW443.54 g/mol
LogP2.96
Rot. Bonds3

About N-[(3aR,5S,6R,7R,7aR)-2,2-ditert-butyl-7-hydroxy-5-propan-2-yloxy-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxasilolo[4,5-b]pyran-6-yl]-2,2,2-trifluoroacetamide

N-[(3aR,5S,6R,7R,7aR)-2,2-ditert-butyl-7-hydroxy-5-propan-2-yloxy-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxasilolo[4,5-b]pyran-6-yl]-2,2,2-trifluoroacetamide (PubChem CID 177495950) has the molecular formula C18H32F3NO6Si and a molecular weight of 443.54 g/mol. Its IUPAC name is N-[(3aR,5S,6R,7R,7aR)-2,2-ditert-butyl-7-hydroxy-5-propan-2-yloxy-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxasilolo[4,5-b]pyran-6-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3aR,5S,6R,7R,7aR)-2,2-ditert-butyl-7-hydroxy-5-propan-2-yloxy-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxasilolo[4,5-b]pyran-6-yl]-2,2,2-trifluoroacetamide
PubChem CID177495950
Molecular FormulaC18H32F3NO6Si
Molecular Weight443.54 g/mol
Exact Mass443.20
IUPAC NameN-[(3aR,5S,6R,7R,7aR)-2,2-ditert-butyl-7-hydroxy-5-propan-2-yloxy-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxasilolo[4,5-b]pyran-6-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)O[C@H]1O[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2[C@H](O)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C18H32F3NO6Si/c1-9(2)25-13-10(22-15(24)18(19,20)21)11(23)12-14(26-13)28-29(27-12,16(3,4)5)17(6,7)8/h9-14,23H,1-8H3,(H,22,24)/t10-,11-,12-,13+,14-/m1/s1
InChIKeyVGGJVBDKAUWMJP-XGFWRYKXSA-N
XLogP2.96
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6R,7R,7aR)-2,2-ditert-butyl-7-hydroxy-5-propan-2-yloxy-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxasilolo[4,5-b]pyran-6-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3aR,5S,6R,7R,7aR)-2,2-ditert-butyl-7-hydroxy-5-propan-2-yloxy-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxasilolo[4,5-b]pyran-6-yl]-2,2,2-trifluoroacetamide (CID 177495950) is N-[(3aR,5S,6R,7R,7aR)-2,2-ditert-butyl-7-hydroxy-5-propan-2-yloxy-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxasilolo[4,5-b]pyran-6-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3aR,5S,6R,7R,7aR)-2,2-ditert-butyl-7-hydroxy-5-propan-2-yloxy-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxasilolo[4,5-b]pyran-6-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3aR,5S,6R,7R,7aR)-2,2-ditert-butyl-7-hydroxy-5-propan-2-yloxy-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxasilolo[4,5-b]pyran-6-yl]-2,2,2-trifluoroacetamide is CC(C)O[C@H]1O[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2[C@H](O)[C@H]1NC(=O)C(F)(F)F.
What is the InChIKey of N-[(3aR,5S,6R,7R,7aR)-2,2-ditert-butyl-7-hydroxy-5-propan-2-yloxy-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxasilolo[4,5-b]pyran-6-yl]-2,2,2-trifluoroacetamide?
The InChIKey is VGGJVBDKAUWMJP-XGFWRYKXSA-N. The full InChI is InChI=1S/C18H32F3NO6Si/c1-9(2)25-13-10(22-15(24)18(19,20)21)11(23)12-14(26-13)28-29(27-12,16(3,4)5)17(6,7)8/h9-14,23H,1-8H3,(H,22,24)/t10-,11-,12-,13+,14-/m1/s1.
What are the key properties of N-[(3aR,5S,6R,7R,7aR)-2,2-ditert-butyl-7-hydroxy-5-propan-2-yloxy-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxasilolo[4,5-b]pyran-6-yl]-2,2,2-trifluoroacetamide?
N-[(3aR,5S,6R,7R,7aR)-2,2-ditert-butyl-7-hydroxy-5-propan-2-yloxy-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxasilolo[4,5-b]pyran-6-yl]-2,2,2-trifluoroacetamide has a molecular weight of 443.54 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6R,7R,7aR)-2,2-ditert-butyl-7-hydroxy-5-propan-2-yloxy-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxasilolo[4,5-b]pyran-6-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 177495950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).