dimethyl (1S,2R,3S,4S,5R,6S)-5,6-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

C20H36O8Si — CID 11037429

IUPACdimethyl (1S,2R,3S,4S,5R,6S)-5,6-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2O[C@](CO[Si](C(C)C)(C(C)C)C(C)C)([C@@H]1C(=O)OC)[C@@H](O)[C@H]2O
InChIInChI=1S/C20H36O8Si/c1-10(2)29(11(3)4,12(5)6)27-9-20-14(19(24)26-8)13(18(23)25-7)16(28-20)15(21)17(20)22/h10-17,21-22H,9H2,1-8H3/t13-,14-,15-,16-,17-,20+/m0/s1
InChIKeyHYPCERBAKVJDSJ-CLTKYUOCSA-N
MW432.59 g/mol
LogP1.63
Rot. Bonds8

About dimethyl (1S,2R,3S,4S,5R,6S)-5,6-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

dimethyl (1S,2R,3S,4S,5R,6S)-5,6-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 11037429) has the molecular formula C20H36O8Si and a molecular weight of 432.59 g/mol. Its IUPAC name is dimethyl (1S,2R,3S,4S,5R,6S)-5,6-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3S,4S,5R,6S)-5,6-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID11037429
Molecular FormulaC20H36O8Si
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Namedimethyl (1S,2R,3S,4S,5R,6S)-5,6-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2O[C@](CO[Si](C(C)C)(C(C)C)C(C)C)([C@@H]1C(=O)OC)[C@@H](O)[C@H]2O
InChIInChI=1S/C20H36O8Si/c1-10(2)29(11(3)4,12(5)6)27-9-20-14(19(24)26-8)13(18(23)25-7)16(28-20)15(21)17(20)22/h10-17,21-22H,9H2,1-8H3/t13-,14-,15-,16-,17-,20+/m0/s1
InChIKeyHYPCERBAKVJDSJ-CLTKYUOCSA-N
XLogP1.63
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2R,3S,4S,5R,6S)-5,6-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,3S,4S,5R,6S)-5,6-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3S,4S,5R,6S)-5,6-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 11037429) is dimethyl (1S,2R,3S,4S,5R,6S)-5,6-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3S,4S,5R,6S)-5,6-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,3S,4S,5R,6S)-5,6-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)[C@@H]1[C@@H]2O[C@](CO[Si](C(C)C)(C(C)C)C(C)C)([C@@H]1C(=O)OC)[C@@H](O)[C@H]2O.
What is the InChIKey of dimethyl (1S,2R,3S,4S,5R,6S)-5,6-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is HYPCERBAKVJDSJ-CLTKYUOCSA-N. The full InChI is InChI=1S/C20H36O8Si/c1-10(2)29(11(3)4,12(5)6)27-9-20-14(19(24)26-8)13(18(23)25-7)16(28-20)15(21)17(20)22/h10-17,21-22H,9H2,1-8H3/t13-,14-,15-,16-,17-,20+/m0/s1.
What are the key properties of dimethyl (1S,2R,3S,4S,5R,6S)-5,6-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
dimethyl (1S,2R,3S,4S,5R,6S)-5,6-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 432.59 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,3S,4S,5R,6S)-5,6-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 11037429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).