methyl (3aS,4R,5S,7R,7aR)-4,5-diacetyloxy-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

C24H40O9Si — CID 16753905

IUPACmethyl (3aS,4R,5S,7R,7aR)-4,5-diacetyloxy-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)[C@]1(OC(C)=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C24H40O9Si/c1-15(25)29-20-19-18(31-23(32-19)12-10-9-11-13-23)17(33-34(7,8)22(3,4)5)14-24(20,21(27)28-6)30-16(2)26/h17-20H,9-14H2,1-8H3/t17-,18+,19+,20-,24+/m1/s1
InChIKeyOZIFSFKXCSWMMS-AYNNDYFXSA-N
MW500.66 g/mol
LogP3.63
Rot. Bonds5

About methyl (3aS,4R,5S,7R,7aR)-4,5-diacetyloxy-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

methyl (3aS,4R,5S,7R,7aR)-4,5-diacetyloxy-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (PubChem CID 16753905) has the molecular formula C24H40O9Si and a molecular weight of 500.66 g/mol. Its IUPAC name is methyl (3aS,4R,5S,7R,7aR)-4,5-diacetyloxy-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,5S,7R,7aR)-4,5-diacetyloxy-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
PubChem CID16753905
Molecular FormulaC24H40O9Si
Molecular Weight500.66 g/mol
Exact Mass500.24
IUPAC Namemethyl (3aS,4R,5S,7R,7aR)-4,5-diacetyloxy-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)[C@]1(OC(C)=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C24H40O9Si/c1-15(25)29-20-19-18(31-23(32-19)12-10-9-11-13-23)17(33-34(7,8)22(3,4)5)14-24(20,21(27)28-6)30-16(2)26/h17-20H,9-14H2,1-8H3/t17-,18+,19+,20-,24+/m1/s1
InChIKeyOZIFSFKXCSWMMS-AYNNDYFXSA-N
XLogP3.63
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.66
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (3aS,4R,5S,7R,7aR)-4,5-diacetyloxy-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,5S,7R,7aR)-4,5-diacetyloxy-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The IUPAC name of methyl (3aS,4R,5S,7R,7aR)-4,5-diacetyloxy-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (CID 16753905) is methyl (3aS,4R,5S,7R,7aR)-4,5-diacetyloxy-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.
What is the SMILES notation for methyl (3aS,4R,5S,7R,7aR)-4,5-diacetyloxy-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The canonical SMILES for methyl (3aS,4R,5S,7R,7aR)-4,5-diacetyloxy-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is COC(=O)[C@]1(OC(C)=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of methyl (3aS,4R,5S,7R,7aR)-4,5-diacetyloxy-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The InChIKey is OZIFSFKXCSWMMS-AYNNDYFXSA-N. The full InChI is InChI=1S/C24H40O9Si/c1-15(25)29-20-19-18(31-23(32-19)12-10-9-11-13-23)17(33-34(7,8)22(3,4)5)14-24(20,21(27)28-6)30-16(2)26/h17-20H,9-14H2,1-8H3/t17-,18+,19+,20-,24+/m1/s1.
What are the key properties of methyl (3aS,4R,5S,7R,7aR)-4,5-diacetyloxy-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
methyl (3aS,4R,5S,7R,7aR)-4,5-diacetyloxy-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate has a molecular weight of 500.66 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,5S,7R,7aR)-4,5-diacetyloxy-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is sourced from PubChem (CID 16753905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).