(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

C20H36O5Si — CID 18639356

IUPAC(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
SMILESCC1(C)COC2(C[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)O)[C@@H]3C2)OC1
InChIInChI=1S/C20H36O5Si/c1-18(2,3)26(6,7)25-15-8-13-9-20(10-14(13)16(15)17(21)22)23-11-19(4,5)12-24-20/h13-16H,8-12H2,1-7H3,(H,21,22)/t13-,14+,15+,16+/m0/s1
InChIKeyAELPYPQQAOXMQI-ZJIFWQFVSA-N
MW384.59 g/mol
LogP4.28
Rot. Bonds3

About (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

(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 (PubChem CID 18639356) has the molecular formula C20H36O5Si and a molecular weight of 384.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18639356
Molecular FormulaC20H36O5Si
Molecular Weight384.59 g/mol
Exact Mass384.23
IUPAC Name(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
SMILESCC1(C)COC2(C[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)O)[C@@H]3C2)OC1
InChIInChI=1S/C20H36O5Si/c1-18(2,3)26(6,7)25-15-8-13-9-20(10-14(13)16(15)17(21)22)23-11-19(4,5)12-24-20/h13-16H,8-12H2,1-7H3,(H,21,22)/t13-,14+,15+,16+/m0/s1
InChIKeyAELPYPQQAOXMQI-ZJIFWQFVSA-N
XLogP4.28
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)COC2(C[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)O)[C@@H]3C2)OC1.
What is the InChIKey of (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?
The InChIKey is AELPYPQQAOXMQI-ZJIFWQFVSA-N. The full InChI is InChI=1S/C20H36O5Si/c1-18(2,3)26(6,7)25-15-8-13-9-20(10-14(13)16(15)17(21)22)23-11-19(4,5)12-24-20/h13-16H,8-12H2,1-7H3,(H,21,22)/t13-,14+,15+,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 384.59 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18639356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).