2-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 6-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2,6-dicarboxylate

C23H34O8Si — CID 15256104

IUPAC2-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 6-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2,6-dicarboxylate
SMILESCOC(=O)C1=C[C@H]2O[C@]1(C)CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C23H34O8Si/c1-21(2,3)32(8,9)31-15-11-23(6)13(18(24)27-7)10-14(30-23)16(15)19(25)29-17-20(26)28-12-22(17,4)5/h10,14,17H,11-12H2,1-9H3/t14-,17+,23-/m1/s1
InChIKeyVOCQCTJAZGTWJP-BKTORNKPSA-N
MW466.60 g/mol
LogP3.42
Rot. Bonds5

About 2-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 6-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2,6-dicarboxylate

2-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 6-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2,6-dicarboxylate (PubChem CID 15256104) has the molecular formula C23H34O8Si and a molecular weight of 466.60 g/mol. Its IUPAC name is 2-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 6-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 6-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2,6-dicarboxylate
PubChem CID15256104
Molecular FormulaC23H34O8Si
Molecular Weight466.60 g/mol
Exact Mass466.20
IUPAC Name2-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 6-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2,6-dicarboxylate
SMILESCOC(=O)C1=C[C@H]2O[C@]1(C)CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C23H34O8Si/c1-21(2,3)32(8,9)31-15-11-23(6)13(18(24)27-7)10-14(30-23)16(15)19(25)29-17-20(26)28-12-22(17,4)5/h10,14,17H,11-12H2,1-9H3/t14-,17+,23-/m1/s1
InChIKeyVOCQCTJAZGTWJP-BKTORNKPSA-N
XLogP3.42
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 6-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 6-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2,6-dicarboxylate?
The IUPAC name of 2-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 6-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2,6-dicarboxylate (CID 15256104) is 2-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 6-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2,6-dicarboxylate.
What is the SMILES notation for 2-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 6-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2,6-dicarboxylate?
The canonical SMILES for 2-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 6-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2,6-dicarboxylate is COC(=O)C1=C[C@H]2O[C@]1(C)CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O[C@H]1C(=O)OCC1(C)C.
What is the InChIKey of 2-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 6-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2,6-dicarboxylate?
The InChIKey is VOCQCTJAZGTWJP-BKTORNKPSA-N. The full InChI is InChI=1S/C23H34O8Si/c1-21(2,3)32(8,9)31-15-11-23(6)13(18(24)27-7)10-14(30-23)16(15)19(25)29-17-20(26)28-12-22(17,4)5/h10,14,17H,11-12H2,1-9H3/t14-,17+,23-/m1/s1.
What are the key properties of 2-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 6-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2,6-dicarboxylate?
2-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 6-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2,6-dicarboxylate has a molecular weight of 466.60 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 6-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2,6-dicarboxylate is sourced from PubChem (CID 15256104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).