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

C21H38O5Si — CID 10883861

IUPAC(1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
SMILESCC1(C)OC[C@H]([C@]23OC(=O)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@H]2CC3(C)C)O1
InChIInChI=1S/C21H38O5Si/c1-18(2,3)27(8,9)24-11-10-14-15-12-19(4,5)21(15,26-17(14)22)16-13-23-20(6,7)25-16/h14-16H,10-13H2,1-9H3/t14-,15-,16-,21-/m1/s1
InChIKeyKAKILFDMPXLRIV-WSOZGMELSA-N
MW398.62 g/mol
LogP4.51
Rot. Bonds5

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

(1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one (PubChem CID 10883861) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
PubChem CID10883861
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Name(1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
SMILESCC1(C)OC[C@H]([C@]23OC(=O)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@H]2CC3(C)C)O1
InChIInChI=1S/C21H38O5Si/c1-18(2,3)27(8,9)24-11-10-14-15-12-19(4,5)21(15,26-17(14)22)16-13-23-20(6,7)25-16/h14-16H,10-13H2,1-9H3/t14-,15-,16-,21-/m1/s1
InChIKeyKAKILFDMPXLRIV-WSOZGMELSA-N
XLogP4.51
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.51
H-Bond Donors ≤ 50
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-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one with MolForge

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Related Compounds

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
Ethyl 2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 10317306
(1S,4R,5R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
CID 10891381
(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
(1S,2S,5S,6S,7S,8S)-5,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione
CID 10983340
(5S,8S)-5,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione
CID 10983341
(3R,4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]-3,4-dimethyloxolan-2-one
CID 11109889
(1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(1R)-1,2-dihydroxyethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
CID 11132097
(5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxolan-2-one
CID 11187012

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one (CID 10883861) is (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one is CC1(C)OC[C@H]([C@]23OC(=O)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@H]2CC3(C)C)O1.
What is the InChIKey of (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The InChIKey is KAKILFDMPXLRIV-WSOZGMELSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-18(2,3)27(8,9)24-11-10-14-15-12-19(4,5)21(15,26-17(14)22)16-13-23-20(6,7)25-16/h14-16H,10-13H2,1-9H3/t14-,15-,16-,21-/m1/s1.
What are the key properties of (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
(1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one has a molecular weight of 398.62 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 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-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one is sourced from PubChem (CID 10883861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).