(1'R,7'R,10'R)-10'-[tert-butyl(dimethyl)silyl]oxy-4'-deuterio-7'-methylspiro[1,3-dioxolane-2,6'-bicyclo[5.3.1]undecane]-2'-one

C20H36O4Si — CID 102240430

IUPAC(1'R,7'R,10'R)-10'-[tert-butyl(dimethyl)silyl]oxy-4'-deuterio-7'-methylspiro[1,3-dioxolane-2,6'-bicyclo[5.3.1]undecane]-2'-one
SMILES[2H]C1CC(=O)[C@@H]2C[C@@](C)(CC[C@H]2O[Si](C)(C)C(C)(C)C)C2(C1)OCCO2
InChIInChI=1S/C20H36O4Si/c1-18(2,3)25(5,6)24-17-9-11-19(4)14-15(17)16(21)8-7-10-20(19)22-12-13-23-20/h15,17H,7-14H2,1-6H3/t15-,17+,19+/m0/s1/i7D/t7?,15-,17+,19+
InChIKeyOJEFKLFVBGXFMV-BCDHWGHOSA-N
MW369.60 g/mol
LogP4.68
Rot. Bonds2

About (1'R,7'R,10'R)-10'-[tert-butyl(dimethyl)silyl]oxy-4'-deuterio-7'-methylspiro[1,3-dioxolane-2,6'-bicyclo[5.3.1]undecane]-2'-one

(1'R,7'R,10'R)-10'-[tert-butyl(dimethyl)silyl]oxy-4'-deuterio-7'-methylspiro[1,3-dioxolane-2,6'-bicyclo[5.3.1]undecane]-2'-one (PubChem CID 102240430) has the molecular formula C20H36O4Si and a molecular weight of 369.60 g/mol. Its IUPAC name is (1'R,7'R,10'R)-10'-[tert-butyl(dimethyl)silyl]oxy-4'-deuterio-7'-methylspiro[1,3-dioxolane-2,6'-bicyclo[5.3.1]undecane]-2'-one.

Molecular Properties

Compound Name(1'R,7'R,10'R)-10'-[tert-butyl(dimethyl)silyl]oxy-4'-deuterio-7'-methylspiro[1,3-dioxolane-2,6'-bicyclo[5.3.1]undecane]-2'-one
PubChem CID102240430
Molecular FormulaC20H36O4Si
Molecular Weight369.60 g/mol
Exact Mass369.24
IUPAC Name(1'R,7'R,10'R)-10'-[tert-butyl(dimethyl)silyl]oxy-4'-deuterio-7'-methylspiro[1,3-dioxolane-2,6'-bicyclo[5.3.1]undecane]-2'-one
SMILES[2H]C1CC(=O)[C@@H]2C[C@@](C)(CC[C@H]2O[Si](C)(C)C(C)(C)C)C2(C1)OCCO2
InChIInChI=1S/C20H36O4Si/c1-18(2,3)25(5,6)24-17-9-11-19(4)14-15(17)16(21)8-7-10-20(19)22-12-13-23-20/h15,17H,7-14H2,1-6H3/t15-,17+,19+/m0/s1/i7D/t7?,15-,17+,19+
InChIKeyOJEFKLFVBGXFMV-BCDHWGHOSA-N
XLogP4.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.60
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,7'R,10'R)-10'-[tert-butyl(dimethyl)silyl]oxy-4'-deuterio-7'-methylspiro[1,3-dioxolane-2,6'-bicyclo[5.3.1]undecane]-2'-one with MolForge

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Related Compounds

(3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one
CID 15309935
(1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one
CID 177438963
(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentane-1,2-diol
CID 53497048
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 57088463
(1S,4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octan-2-one
CID 102472445
(4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 10902926
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11333985
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11369575
(1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one
CID 124605260
(3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 10362626
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 56946000

Frequently Asked Questions

What is the IUPAC name of (1'R,7'R,10'R)-10'-[tert-butyl(dimethyl)silyl]oxy-4'-deuterio-7'-methylspiro[1,3-dioxolane-2,6'-bicyclo[5.3.1]undecane]-2'-one?
The IUPAC name of (1'R,7'R,10'R)-10'-[tert-butyl(dimethyl)silyl]oxy-4'-deuterio-7'-methylspiro[1,3-dioxolane-2,6'-bicyclo[5.3.1]undecane]-2'-one (CID 102240430) is (1'R,7'R,10'R)-10'-[tert-butyl(dimethyl)silyl]oxy-4'-deuterio-7'-methylspiro[1,3-dioxolane-2,6'-bicyclo[5.3.1]undecane]-2'-one.
What is the SMILES notation for (1'R,7'R,10'R)-10'-[tert-butyl(dimethyl)silyl]oxy-4'-deuterio-7'-methylspiro[1,3-dioxolane-2,6'-bicyclo[5.3.1]undecane]-2'-one?
The canonical SMILES for (1'R,7'R,10'R)-10'-[tert-butyl(dimethyl)silyl]oxy-4'-deuterio-7'-methylspiro[1,3-dioxolane-2,6'-bicyclo[5.3.1]undecane]-2'-one is [2H]C1CC(=O)[C@@H]2C[C@@](C)(CC[C@H]2O[Si](C)(C)C(C)(C)C)C2(C1)OCCO2.
What is the InChIKey of (1'R,7'R,10'R)-10'-[tert-butyl(dimethyl)silyl]oxy-4'-deuterio-7'-methylspiro[1,3-dioxolane-2,6'-bicyclo[5.3.1]undecane]-2'-one?
The InChIKey is OJEFKLFVBGXFMV-BCDHWGHOSA-N. The full InChI is InChI=1S/C20H36O4Si/c1-18(2,3)25(5,6)24-17-9-11-19(4)14-15(17)16(21)8-7-10-20(19)22-12-13-23-20/h15,17H,7-14H2,1-6H3/t15-,17+,19+/m0/s1/i7D/t7?,15-,17+,19+.
What are the key properties of (1'R,7'R,10'R)-10'-[tert-butyl(dimethyl)silyl]oxy-4'-deuterio-7'-methylspiro[1,3-dioxolane-2,6'-bicyclo[5.3.1]undecane]-2'-one?
(1'R,7'R,10'R)-10'-[tert-butyl(dimethyl)silyl]oxy-4'-deuterio-7'-methylspiro[1,3-dioxolane-2,6'-bicyclo[5.3.1]undecane]-2'-one has a molecular weight of 369.60 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,7'R,10'R)-10'-[tert-butyl(dimethyl)silyl]oxy-4'-deuterio-7'-methylspiro[1,3-dioxolane-2,6'-bicyclo[5.3.1]undecane]-2'-one is sourced from PubChem (CID 102240430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).