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

C22H44O5Si2 — CID 10575315

IUPACcis-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C22H44O5Si2/c1-14(23)17(26-28(10,11)20(2,3)4)18(27-29(12,13)21(5,6)7)15-16(19(24)25)22(15,8)9/h15-18H,1-13H3,(H,24,25)/t15-,16+,17-,18+/m1/s1
InChIKeyUBIOEDAPNHXVHI-XDNAFOTISA-N
MW444.76 g/mol
LogP5.71
Rot. Bonds8

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

cis-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 10575315) has the molecular formula C22H44O5Si2 and a molecular weight of 444.76 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID10575315
Molecular FormulaC22H44O5Si2
Molecular Weight444.76 g/mol
Exact Mass444.27
IUPAC Namecis-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C22H44O5Si2/c1-14(23)17(26-28(10,11)20(2,3)4)18(27-29(12,13)21(5,6)7)15-16(19(24)25)22(15,8)9/h15-18H,1-13H3,(H,24,25)/t15-,16+,17-,18+/m1/s1
InChIKeyUBIOEDAPNHXVHI-XDNAFOTISA-N
XLogP5.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.76
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,6S,7R,8S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethoxy-4,10-dimethyl-2,3-dioxo-11-tri(propan-2-yl)silyloxyundecanoic acid
CID 22855821
CID 54015058
CID 54015058
(1S,3S,7S,10R,11S,12S,16R)-3-acetyl-4,17-dihydroxy-8,8,10,12,16-pentamethyl-7,11-bis(triethylsilyloxy)bicyclo[14.1.0]heptadecane-5,9-dione
CID 153527101
(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
cis-methyl (1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10813775
7-[Tert-butyl(dimethyl)silyl]oxy-6,8-dimethoxy-4,10-dimethyl-2,3-dioxo-11-tri(propan-2-yl)silyloxyundecanoic acid
CID 19388603

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 10575315) is cis-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is UBIOEDAPNHXVHI-XDNAFOTISA-N. The full InChI is InChI=1S/C22H44O5Si2/c1-14(23)17(26-28(10,11)20(2,3)4)18(27-29(12,13)21(5,6)7)15-16(19(24)25)22(15,8)9/h15-18H,1-13H3,(H,24,25)/t15-,16+,17-,18+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 444.76 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxobutyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 10575315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).