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

C21H38O3Si — CID 162786866

IUPAC(1R,3S,5R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,9-trimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid
SMILESC[C@@H]1CC[C@@]23C[C@@H](C(=O)O)C[C@@]12CC(O[Si](C)(C)C(C)(C)C)C3(C)C
InChIInChI=1S/C21H38O3Si/c1-14-9-10-21-12-15(17(22)23)11-20(14,21)13-16(19(21,5)6)24-25(7,8)18(2,3)4/h14-16H,9-13H2,1-8H3,(H,22,23)/t14-,15+,16?,20-,21+/m1/s1
InChIKeyDPLCVWVERNVDLD-CXYXYMCXSA-N
MW366.62 g/mol
LogP5.70
Rot. Bonds3

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

(1R,3S,5R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,9-trimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid (PubChem CID 162786866) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is (1R,3S,5R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,9-trimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,5R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,9-trimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid
PubChem CID162786866
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Name(1R,3S,5R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,9-trimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid
SMILESC[C@@H]1CC[C@@]23C[C@@H](C(=O)O)C[C@@]12CC(O[Si](C)(C)C(C)(C)C)C3(C)C
InChIInChI=1S/C21H38O3Si/c1-14-9-10-21-12-15(17(22)23)11-20(14,21)13-16(19(21,5)6)24-25(7,8)18(2,3)4/h14-16H,9-13H2,1-8H3,(H,22,23)/t14-,15+,16?,20-,21+/m1/s1
InChIKeyDPLCVWVERNVDLD-CXYXYMCXSA-N
XLogP5.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hirsutuminoid D
CID 170989696
(1S,3aS,6aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one
CID 11573864
(1S,3aS,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one
CID 11681834
(1S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one
CID 134879477
(2R,3aS,4R,6aS)-4-((tert-butyldimethylsilyl)oxy)-8-(methoxymethoxy)-7,7-dimethyltetrahydro-1H,4H-3a,6a-propanopentalene-2-carboxylic acid
CID 162786779
(4S,5R,9S)-4-[butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid
CID 67760471
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
(1R,5R,6S,8R,9R)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one
CID 9998887
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid
CID 10334873
(7R,8R)-7-tri(propan-2-yl)silyloxytricyclo[6.3.0.01,5]undecan-3-one
CID 11151866
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
(4R,5R,9R)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid
CID 11779460

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,9-trimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid?
The IUPAC name of (1R,3S,5R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,9-trimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid (CID 162786866) is (1R,3S,5R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,9-trimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid.
What is the SMILES notation for (1R,3S,5R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,9-trimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid?
The canonical SMILES for (1R,3S,5R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,9-trimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid is C[C@@H]1CC[C@@]23C[C@@H](C(=O)O)C[C@@]12CC(O[Si](C)(C)C(C)(C)C)C3(C)C.
What is the InChIKey of (1R,3S,5R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,9-trimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid?
The InChIKey is DPLCVWVERNVDLD-CXYXYMCXSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-14-9-10-21-12-15(17(22)23)11-20(14,21)13-16(19(21,5)6)24-25(7,8)18(2,3)4/h14-16H,9-13H2,1-8H3,(H,22,23)/t14-,15+,16?,20-,21+/m1/s1.
What are the key properties of (1R,3S,5R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,9-trimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid?
(1R,3S,5R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,9-trimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid has a molecular weight of 366.62 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,9R)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,9-trimethyltricyclo[3.3.3.01,5]undecane-3-carboxylic acid is sourced from PubChem (CID 162786866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).