(1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S)-1,2-dihydroxyethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one

C18H34O5Si — CID 10915329

IUPAC(1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S)-1,2-dihydroxyethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
SMILESCC1(C)C[C@@H]2[C@@H](CCO[Si](C)(C)C(C)(C)C)C(=O)O[C@@]21[C@@H](O)CO
InChIInChI=1S/C18H34O5Si/c1-16(2,3)24(6,7)22-9-8-12-13-10-17(4,5)18(13,14(20)11-19)23-15(12)21/h12-14,19-20H,8-11H2,1-7H3/t12-,13-,14+,18-/m1/s1
InChIKeyQXLZGRVRTWAYPJ-ZUMXRPEOSA-N
MW358.55 g/mol
LogP2.71
Rot. Bonds6

About (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S)-1,2-dihydroxyethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one

(1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S)-1,2-dihydroxyethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one (PubChem CID 10915329) has the molecular formula C18H34O5Si and a molecular weight of 358.55 g/mol. Its IUPAC name is (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S)-1,2-dihydroxyethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one.

Molecular Properties

Compound Name(1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S)-1,2-dihydroxyethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
PubChem CID10915329
Molecular FormulaC18H34O5Si
Molecular Weight358.55 g/mol
Exact Mass358.22
IUPAC Name(1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S)-1,2-dihydroxyethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
SMILESCC1(C)C[C@@H]2[C@@H](CCO[Si](C)(C)C(C)(C)C)C(=O)O[C@@]21[C@@H](O)CO
InChIInChI=1S/C18H34O5Si/c1-16(2,3)24(6,7)22-9-8-12-13-10-17(4,5)18(13,14(20)11-19)23-15(12)21/h12-14,19-20H,8-11H2,1-7H3/t12-,13-,14+,18-/m1/s1
InChIKeyQXLZGRVRTWAYPJ-ZUMXRPEOSA-N
XLogP2.71
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S)-1,2-dihydroxyethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one with MolForge

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Related Compounds

(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1S,2S)-2-hydroxy-3,3-dimethylcyclobutyl]oxolan-2-one
CID 10935946
(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R,2R)-2-hydroxy-3,3-dimethylcyclobutyl]oxolan-2-one
CID 11809208
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R,2R)-2-hydroxy-3,3-dimethylcyclobutyl]oxolan-2-one
CID 10870755
ethyl 2-[(1R,5R,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 101472100
ethyl 2-[(1R,5R,6R,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 101472101
ethyl 2-[(1R,5R,6S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 101472102
ethyl 2-[(1R,5R,6S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 101472103
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R,2R)-2-hydroxy-3,3-dimethylcyclobutyl]oxolan-2-one
CID 135011853
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1S,2S)-2-hydroxy-3,3-dimethylcyclobutyl]oxolan-2-one
CID 135011854
3-[6-[[Tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-methyloxan-2-yl]-4-methyloxolane-2,5-dione
CID 59917216
3-[4-[Tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-methyloxan-3-yl]-4-methyloxolane-2,5-dione
CID 59917217
(4S,5S)-5-[(1S)-2-[(2R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxybutyl]oxiran-2-yl]-1-hydroxyethyl]-4-methyloxolan-2-one
CID 158116748

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S)-1,2-dihydroxyethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The IUPAC name of (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S)-1,2-dihydroxyethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one (CID 10915329) is (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S)-1,2-dihydroxyethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one.
What is the SMILES notation for (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S)-1,2-dihydroxyethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The canonical SMILES for (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S)-1,2-dihydroxyethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one is CC1(C)C[C@@H]2[C@@H](CCO[Si](C)(C)C(C)(C)C)C(=O)O[C@@]21[C@@H](O)CO.
What is the InChIKey of (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S)-1,2-dihydroxyethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The InChIKey is QXLZGRVRTWAYPJ-ZUMXRPEOSA-N. The full InChI is InChI=1S/C18H34O5Si/c1-16(2,3)24(6,7)22-9-8-12-13-10-17(4,5)18(13,14(20)11-19)23-15(12)21/h12-14,19-20H,8-11H2,1-7H3/t12-,13-,14+,18-/m1/s1.
What are the key properties of (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S)-1,2-dihydroxyethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
(1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S)-1,2-dihydroxyethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one has a molecular weight of 358.55 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1S)-1,2-dihydroxyethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one is sourced from PubChem (CID 10915329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).