(1S,3R,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6,6-dimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid

C22H40O5Si — CID 162786779

IUPAC(1S,3R,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6,6-dimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid
SMILESCOCOC1C[C@@]23C[C@H](C(=O)O)C[C@@]2(CC[C@H]3O[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C22H40O5Si/c1-19(2,3)28(7,8)27-16-9-10-22-12-15(18(23)24)11-21(16,22)13-17(20(22,4)5)26-14-25-6/h15-17H,9-14H2,1-8H3,(H,23,24)/t15-,16+,17?,21+,22-/m0/s1
InChIKeyRDSYMWLRHUNQJP-FHYPBZLYSA-N
MW412.64 g/mol
LogP5.06
Rot. Bonds6

About (1S,3R,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6,6-dimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid

(1S,3R,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6,6-dimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid (PubChem CID 162786779) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is (1S,3R,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6,6-dimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6,6-dimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid
PubChem CID162786779
Molecular FormulaC22H40O5Si
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Name(1S,3R,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6,6-dimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid
SMILESCOCOC1C[C@@]23C[C@H](C(=O)O)C[C@@]2(CC[C@H]3O[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C22H40O5Si/c1-19(2,3)28(7,8)27-16-9-10-22-12-15(18(23)24)11-21(16,22)13-17(20(22,4)5)26-14-25-6/h15-17H,9-14H2,1-8H3,(H,23,24)/t15-,16+,17?,21+,22-/m0/s1
InChIKeyRDSYMWLRHUNQJP-FHYPBZLYSA-N
XLogP5.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3aR,4R,6aR)-8-((tert-butyldimethylsilyl)oxy)-4,7,7-trimethyltetrahydro-1H,4H-3a,6a-propanopentalene-2-carboxylic acid
CID 162786866
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-[(2-methoxyethoxy)methoxy]-5,9-dimethyl-7-trimethylsilyl-
CID 560610
(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid
CID 14130030
(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid
CID 18639356
(2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-7a-hydroxy-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-2-yl]-2-methylbutanoic acid
CID 58825214
methyl (4R)-4-[(1R,2R)-3-[(1R,2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-methyl-2-propylcyclopentyl]pentanoate
CID 173936304
(1S,3R,3AR,6R,6AS)-Methyl 3-(tert-butyldimethylsilyloxy)-6-((R)-1-hydroxyethyl)-3-methyloctahydropentalene-1-carboxylate
CID 10784516
methyl (1S,2S,5S,6S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate
CID 11153220
methyl (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-1-hydroxyethyl]-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 99772287
methyl (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1R)-1-hydroxyethyl]-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 99772288

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6,6-dimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid?
The IUPAC name of (1S,3R,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6,6-dimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid (CID 162786779) is (1S,3R,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6,6-dimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid.
What is the SMILES notation for (1S,3R,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6,6-dimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid?
The canonical SMILES for (1S,3R,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6,6-dimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid is COCOC1C[C@@]23C[C@H](C(=O)O)C[C@@]2(CC[C@H]3O[Si](C)(C)C(C)(C)C)C1(C)C.
What is the InChIKey of (1S,3R,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6,6-dimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid?
The InChIKey is RDSYMWLRHUNQJP-FHYPBZLYSA-N. The full InChI is InChI=1S/C22H40O5Si/c1-19(2,3)28(7,8)27-16-9-10-22-12-15(18(23)24)11-21(16,22)13-17(20(22,4)5)26-14-25-6/h15-17H,9-14H2,1-8H3,(H,23,24)/t15-,16+,17?,21+,22-/m0/s1.
What are the key properties of (1S,3R,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6,6-dimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid?
(1S,3R,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6,6-dimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid has a molecular weight of 412.64 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6,6-dimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid is sourced from PubChem (CID 162786779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).