(1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one

C22H26O3Si — CID 11035946

IUPAC(1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC(C)(C)[Si](OC[C@H]1OC(=O)[C@@H]2C[C@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H26O3Si/c1-22(2,3)26(16-10-6-4-7-11-16,17-12-8-5-9-13-17)24-15-20-18-14-19(18)21(23)25-20/h4-13,18-20H,14-15H2,1-3H3/t18-,19+,20+/m0/s1
InChIKeyCJSHITWXZVTVIT-XUVXKRRUSA-N
MW366.53 g/mol
LogP3.12
Rot. Bonds5

About (1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one

(1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 11035946) has the molecular formula C22H26O3Si and a molecular weight of 366.53 g/mol. Its IUPAC name is (1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID11035946
Molecular FormulaC22H26O3Si
Molecular Weight366.53 g/mol
Exact Mass366.17
IUPAC Name(1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC(C)(C)[Si](OC[C@H]1OC(=O)[C@@H]2C[C@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H26O3Si/c1-22(2,3)26(16-10-6-4-7-11-16,17-12-8-5-9-13-17)24-15-20-18-14-19(18)21(23)25-20/h4-13,18-20H,14-15H2,1-3H3/t18-,19+,20+/m0/s1
InChIKeyCJSHITWXZVTVIT-XUVXKRRUSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-methyloxolan-2-one
CID 11731767
(3S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
CID 71234875
tert-butyl-diphenyl-[[(2R)-3-(2-trimethylsilylethynyl)oxiran-2-yl]methoxy]silane
CID 166437595
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 19358695
(1S,2R,4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-ol
CID 101017191
(1R,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-ol
CID 10571070
tert-butyl-[[(1R,2S,4R,5S)-4-chloro-3-oxabicyclo[3.1.0]hexan-2-yl]methoxy]-diphenylsilane
CID 11101116
(4S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one
CID 163054050
(3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-one
CID 10907211
(3R,4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,4-bis(phenylmethoxy)oxan-2-one
CID 140966529
(3aS,4S,5S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 10573641
tert-butyl-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]methoxy]-diphenylsilane
CID 102242282

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one (CID 11035946) is (1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one is CC(C)(C)[Si](OC[C@H]1OC(=O)[C@@H]2C[C@H]12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is CJSHITWXZVTVIT-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H26O3Si/c1-22(2,3)26(16-10-6-4-7-11-16,17-12-8-5-9-13-17)24-15-20-18-14-19(18)21(23)25-20/h4-13,18-20H,14-15H2,1-3H3/t18-,19+,20+/m0/s1.
What are the key properties of (1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one?
(1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 366.53 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 11035946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).