(2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one

C24H50O5Si2 — CID 12061297

IUPAC(2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one
SMILESCO[C@@H]1[C@@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]1O
InChIInChI=1S/C24H50O5Si2/c1-15(2)31(16(3)4,17(5)6)29-19-14-20(28-30(12,13)24(8,9)10)21(25)22(26)23(27-11)18(19)7/h15-20,22-23,26H,14H2,1-13H3/t18-,19-,20-,22-,23+/m0/s1
InChIKeyPIZLCEABWFTQIH-QHHCOUFXSA-N
MW474.83 g/mol
LogP5.92
Rot. Bonds8

About (2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one

(2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one (PubChem CID 12061297) has the molecular formula C24H50O5Si2 and a molecular weight of 474.83 g/mol. Its IUPAC name is (2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one.

Molecular Properties

Compound Name(2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one
PubChem CID12061297
Molecular FormulaC24H50O5Si2
Molecular Weight474.83 g/mol
Exact Mass474.32
IUPAC Name(2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one
SMILESCO[C@@H]1[C@@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]1O
InChIInChI=1S/C24H50O5Si2/c1-15(2)31(16(3)4,17(5)6)29-19-14-20(28-30(12,13)24(8,9)10)21(25)22(26)23(27-11)18(19)7/h15-20,22-23,26H,14H2,1-13H3/t18-,19-,20-,22-,23+/m0/s1
InChIKeyPIZLCEABWFTQIH-QHHCOUFXSA-N
XLogP5.92
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.83
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one?
The IUPAC name of (2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one (CID 12061297) is (2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one.
What is the SMILES notation for (2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one?
The canonical SMILES for (2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one is CO[C@@H]1[C@@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one?
The InChIKey is PIZLCEABWFTQIH-QHHCOUFXSA-N. The full InChI is InChI=1S/C24H50O5Si2/c1-15(2)31(16(3)4,17(5)6)29-19-14-20(28-30(12,13)24(8,9)10)21(25)22(26)23(27-11)18(19)7/h15-20,22-23,26H,14H2,1-13H3/t18-,19-,20-,22-,23+/m0/s1.
What are the key properties of (2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one?
(2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one has a molecular weight of 474.83 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one is sourced from PubChem (CID 12061297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).