(1S,3R,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,6-dioxabicyclo[3.2.0]heptan-7-one

C23H28O4Si — CID 102044469

IUPAC(1S,3R,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,6-dioxabicyclo[3.2.0]heptan-7-one
SMILESCC(C)(C)[Si](OCC[C@@H]1C[C@H]2OC(=O)[C@H]2O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28O4Si/c1-23(2,3)28(18-10-6-4-7-11-18,19-12-8-5-9-13-19)25-15-14-17-16-20-21(26-17)22(24)27-20/h4-13,17,20-21H,14-16H2,1-3H3/t17-,20-,21+/m1/s1
InChIKeyGGYWADSOYCRRDS-UIFIKXQLSA-N
MW396.56 g/mol
LogP3.04
Rot. Bonds6

About (1S,3R,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,6-dioxabicyclo[3.2.0]heptan-7-one

(1S,3R,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,6-dioxabicyclo[3.2.0]heptan-7-one (PubChem CID 102044469) has the molecular formula C23H28O4Si and a molecular weight of 396.56 g/mol. Its IUPAC name is (1S,3R,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,6-dioxabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(1S,3R,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,6-dioxabicyclo[3.2.0]heptan-7-one
PubChem CID102044469
Molecular FormulaC23H28O4Si
Molecular Weight396.56 g/mol
Exact Mass396.18
IUPAC Name(1S,3R,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,6-dioxabicyclo[3.2.0]heptan-7-one
SMILESCC(C)(C)[Si](OCC[C@@H]1C[C@H]2OC(=O)[C@H]2O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28O4Si/c1-23(2,3)28(18-10-6-4-7-11-18,19-12-8-5-9-13-19)25-15-14-17-16-20-21(26-17)22(24)27-20/h4-13,17,20-21H,14-16H2,1-3H3/t17-,20-,21+/m1/s1
InChIKeyGGYWADSOYCRRDS-UIFIKXQLSA-N
XLogP3.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(iodomethyl)-4-methyl-1,3-dioxan-2-one
CID 11027918
(2S,3aS,6aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 11188665
(3S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
CID 71234875
(1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 11035946
tert-butyl-[2-[(4S,6S)-6-ethynyl-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 10949899
(3S,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one
CID 25032960
(4S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one
CID 163054050
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
tert-butyl-diphenyl-[2-[(2R,6S)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]ethoxy]silane
CID 122400498
[(3S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]methanol
CID 135021145
tert-butyl-[2-[(6R)-4-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]ethoxy]-diphenylsilane
CID 101170902
2-[(2R,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-(2,5-dimethylpyrrol-1-yl)ethanone
CID 57343459

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,6-dioxabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (1S,3R,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,6-dioxabicyclo[3.2.0]heptan-7-one (CID 102044469) is (1S,3R,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,6-dioxabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (1S,3R,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,6-dioxabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (1S,3R,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,6-dioxabicyclo[3.2.0]heptan-7-one is CC(C)(C)[Si](OCC[C@@H]1C[C@H]2OC(=O)[C@H]2O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,3R,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,6-dioxabicyclo[3.2.0]heptan-7-one?
The InChIKey is GGYWADSOYCRRDS-UIFIKXQLSA-N. The full InChI is InChI=1S/C23H28O4Si/c1-23(2,3)28(18-10-6-4-7-11-18,19-12-8-5-9-13-19)25-15-14-17-16-20-21(26-17)22(24)27-20/h4-13,17,20-21H,14-16H2,1-3H3/t17-,20-,21+/m1/s1.
What are the key properties of (1S,3R,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,6-dioxabicyclo[3.2.0]heptan-7-one?
(1S,3R,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,6-dioxabicyclo[3.2.0]heptan-7-one has a molecular weight of 396.56 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,6-dioxabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 102044469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).