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

C23H48O5Si2 — CID 71024078

IUPAC(2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one
SMILESCC(C)[Si](O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O)[C@H](O)[C@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C23H48O5Si2/c1-14(2)30(15(3)4,16(5)6)28-18-13-19(27-29(11,12)23(8,9)10)21(25)22(26)20(24)17(18)7/h14-20,22,24,26H,13H2,1-12H3/t17-,18-,19-,20+,22+/m0/s1
InChIKeyVYXIEVZAEAMJIN-YIUJWAEMSA-N
MW460.80 g/mol
LogP5.27
Rot. Bonds7

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

(2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one (PubChem CID 71024078) has the molecular formula C23H48O5Si2 and a molecular weight of 460.80 g/mol. Its IUPAC name is (2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-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-2,3-dihydroxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one
PubChem CID71024078
Molecular FormulaC23H48O5Si2
Molecular Weight460.80 g/mol
Exact Mass460.30
IUPAC Name(2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one
SMILESCC(C)[Si](O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O)[C@H](O)[C@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C23H48O5Si2/c1-14(2)30(15(3)4,16(5)6)28-18-13-19(27-29(11,12)23(8,9)10)21(25)22(26)20(24)17(18)7/h14-20,22,24,26H,13H2,1-12H3/t17-,18-,19-,20+,22+/m0/s1
InChIKeyVYXIEVZAEAMJIN-YIUJWAEMSA-N
XLogP5.27
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.80
LogP ≤ 55.27
H-Bond Donors ≤ 52
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-2,3-dihydroxy-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-2,3-dihydroxy-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-2,3-dihydroxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one (CID 71024078) is (2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-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-2,3-dihydroxy-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-2,3-dihydroxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one is CC(C)[Si](O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O)[C@H](O)[C@H]1C)(C(C)C)C(C)C.
What is the InChIKey of (2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one?
The InChIKey is VYXIEVZAEAMJIN-YIUJWAEMSA-N. The full InChI is InChI=1S/C23H48O5Si2/c1-14(2)30(15(3)4,16(5)6)28-18-13-19(27-29(11,12)23(8,9)10)21(25)22(26)20(24)17(18)7/h14-20,22,24,26H,13H2,1-12H3/t17-,18-,19-,20+,22+/m0/s1.
What are the key properties of (2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one?
(2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one has a molecular weight of 460.80 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 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-2,3-dihydroxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one is sourced from PubChem (CID 71024078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).