(4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one

C28H58O6Si3 — CID 134866555

IUPAC(4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one
SMILESC[C@@H]1O[C@@]2(CC(=O)C2(C)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H58O6Si3/c1-19-21(32-35(12,13)24(2,3)4)22(33-36(14,15)25(5,6)7)23(34-37(16,17)26(8,9)10)28(31-19)18-20(29)27(28,11)30/h19,21-23,30H,18H2,1-17H3/t19-,21-,22+,23+,27?,28-/m0/s1
InChIKeyCRAVPDZNSYHVBI-JQVHHNKDSA-N
MW575.02 g/mol
LogP7.04
Rot. Bonds6

About (4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one

(4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one (PubChem CID 134866555) has the molecular formula C28H58O6Si3 and a molecular weight of 575.02 g/mol. Its IUPAC name is (4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one.

Molecular Properties

Compound Name(4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one
PubChem CID134866555
Molecular FormulaC28H58O6Si3
Molecular Weight575.02 g/mol
Exact Mass574.35
IUPAC Name(4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one
SMILESC[C@@H]1O[C@@]2(CC(=O)C2(C)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H58O6Si3/c1-19-21(32-35(12,13)24(2,3)4)22(33-36(14,15)25(5,6)7)23(34-37(16,17)26(8,9)10)28(31-19)18-20(29)27(28,11)30/h19,21-23,30H,18H2,1-17H3/t19-,21-,22+,23+,27?,28-/m0/s1
InChIKeyCRAVPDZNSYHVBI-JQVHHNKDSA-N
XLogP7.04
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.02
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one?
The IUPAC name of (4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one (CID 134866555) is (4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one.
What is the SMILES notation for (4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one?
The canonical SMILES for (4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one is C[C@@H]1O[C@@]2(CC(=O)C2(C)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one?
The InChIKey is CRAVPDZNSYHVBI-JQVHHNKDSA-N. The full InChI is InChI=1S/C28H58O6Si3/c1-19-21(32-35(12,13)24(2,3)4)22(33-36(14,15)25(5,6)7)23(34-37(16,17)26(8,9)10)28(31-19)18-20(29)27(28,11)30/h19,21-23,30H,18H2,1-17H3/t19-,21-,22+,23+,27?,28-/m0/s1.
What are the key properties of (4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one?
(4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one has a molecular weight of 575.02 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one is sourced from PubChem (CID 134866555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).