cis-methyl (1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylate

C23H46O5Si2 — CID 10813775

IUPACcis-methyl (1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)=O)C1(C)C
InChIInChI=1S/C23H46O5Si2/c1-15(24)18(27-29(11,12)21(2,3)4)19(28-30(13,14)22(5,6)7)16-17(20(25)26-10)23(16,8)9/h16-19H,1-14H3/t16-,17+,18-,19+/m1/s1
InChIKeyVPGCCXXTZIBKFJ-HCXYKTFWSA-N
MW458.79 g/mol
LogP5.80
Rot. Bonds8

About cis-methyl (1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylate

cis-methyl (1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 10813775) has the molecular formula C23H46O5Si2 and a molecular weight of 458.79 g/mol. Its IUPAC name is cis-methyl (1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID10813775
Molecular FormulaC23H46O5Si2
Molecular Weight458.79 g/mol
Exact Mass458.29
IUPAC Namecis-methyl (1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)=O)C1(C)C
InChIInChI=1S/C23H46O5Si2/c1-15(24)18(27-29(11,12)21(2,3)4)19(28-30(13,14)22(5,6)7)16-17(20(25)26-10)23(16,8)9/h16-19H,1-14H3/t16-,17+,18-,19+/m1/s1
InChIKeyVPGCCXXTZIBKFJ-HCXYKTFWSA-N
XLogP5.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.79
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R)-6-cyclopropyl-3,4,5,7-tetrakis(trimethylsilyloxy)heptan-2-one
CID 68212747
(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(triethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 153520756
(4R,6S,7R,8S,10R)-7-tert-butyl-4-dimethylsilyloxy-6,8-dimethoxy-4,10-dimethyl-2,3-dioxo-11-tri(propan-2-yl)silyloxyundecanoic acid
CID 173251093
trans-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carbaldehyde
CID 10550503
cis-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 10575315
(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-8,8,10,12-tetramethyl-7,11-bis(trimethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 11092790
3-hexanoyl-4-[(1R,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]oxolan-2-one
CID 11734773
(1S,3S,7S,10R,11S,12S,16S)-3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(trimethylsilyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 52920747
trans-(1R,3S)-3-[(2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carbaldehyde
CID 177555732
(1S,3S,7S,10R,12S,16S)-3-acetyl-8,8,10,12,16-pentamethyl-7,11-bis(trimethylsilyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 177587494

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 10813775) is cis-methyl (1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)[C@@H]1[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)=O)C1(C)C.
What is the InChIKey of cis-methyl (1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is VPGCCXXTZIBKFJ-HCXYKTFWSA-N. The full InChI is InChI=1S/C23H46O5Si2/c1-15(24)18(27-29(11,12)21(2,3)4)19(28-30(13,14)22(5,6)7)16-17(20(25)26-10)23(16,8)9/h16-19H,1-14H3/t16-,17+,18-,19+/m1/s1.
What are the key properties of cis-methyl (1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylate?
cis-methyl (1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 458.79 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 10813775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).