(1R,4R,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylic acid

C16H28O6Si — CID 140542869

IUPAC(1R,4R,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylic acid
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2OC3[C@@H]([C@@H](O)[C@H]2O1)[C@H]3C(=O)O
InChIInChI=1S/C16H28O6Si/c1-15(2,3)23(16(4,5)6)20-7-8-12(22-23)11(17)9-10(14(18)19)13(9)21-8/h8-13,17H,7H2,1-6H3,(H,18,19)/t8-,9-,10-,11-,12+,13?/m1/s1
InChIKeyRVVCMHDFWHNGMF-FKOWKCPWSA-N
MW344.48 g/mol
LogP1.90
Rot. Bonds1

About (1R,4R,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylic acid

(1R,4R,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylic acid (PubChem CID 140542869) has the molecular formula C16H28O6Si and a molecular weight of 344.48 g/mol. Its IUPAC name is (1R,4R,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylic acid
PubChem CID140542869
Molecular FormulaC16H28O6Si
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(1R,4R,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylic acid
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2OC3[C@@H]([C@@H](O)[C@H]2O1)[C@H]3C(=O)O
InChIInChI=1S/C16H28O6Si/c1-15(2,3)23(16(4,5)6)20-7-8-12(22-23)11(17)9-10(14(18)19)13(9)21-8/h8-13,17H,7H2,1-6H3,(H,18,19)/t8-,9-,10-,11-,12+,13?/m1/s1
InChIKeyRVVCMHDFWHNGMF-FKOWKCPWSA-N
XLogP1.90
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4R,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylic acid with MolForge

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Related Compounds

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CID 393112
(1R,2R,4R,5S,6R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
CID 101242534
(1S,2R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
CID 101242532
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841387
(1R,2R,4R,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
CID 11382416
(1R,3S,4S,8R,10S,12R)-4-hydroxy-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one
CID 101411304
methyl (1R,3S,4S,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954308
methyl (1R,3S,4S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954310
ethyl (1S,3R,4S,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 57954313
methyl (1R,2S,3S,4S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate
CID 57954314
ethyl (1R,3S,4S,5R,6R,7S)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954316

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylic acid?
The IUPAC name of (1R,4R,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylic acid (CID 140542869) is (1R,4R,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylic acid.
What is the SMILES notation for (1R,4R,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylic acid?
The canonical SMILES for (1R,4R,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylic acid is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2OC3[C@@H]([C@@H](O)[C@H]2O1)[C@H]3C(=O)O.
What is the InChIKey of (1R,4R,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylic acid?
The InChIKey is RVVCMHDFWHNGMF-FKOWKCPWSA-N. The full InChI is InChI=1S/C16H28O6Si/c1-15(2,3)23(16(4,5)6)20-7-8-12(22-23)11(17)9-10(14(18)19)13(9)21-8/h8-13,17H,7H2,1-6H3,(H,18,19)/t8-,9-,10-,11-,12+,13?/m1/s1.
What are the key properties of (1R,4R,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylic acid?
(1R,4R,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylic acid has a molecular weight of 344.48 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylic acid is sourced from PubChem (CID 140542869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).