methyl (4aR,8aS)-2-(4-chlorophenyl)-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-3-carboxylate

C20H27ClO4Si — CID 24949046

IUPACmethyl (4aR,8aS)-2-(4-chlorophenyl)-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-3-carboxylate
SMILESCOC(=O)C1=C(c2ccc(Cl)cc2)O[C@]2(O[Si](C)(C)C)CCCC[C@@H]2C1
InChIInChI=1S/C20H27ClO4Si/c1-23-19(22)17-13-15-7-5-6-12-20(15,25-26(2,3)4)24-18(17)14-8-10-16(21)11-9-14/h8-11,15H,5-7,12-13H2,1-4H3/t15-,20+/m1/s1
InChIKeyGSQHEFXDHYVGNE-QRWLVFNGSA-N
MW394.97 g/mol
LogP5.38
Rot. Bonds4

About methyl (4aR,8aS)-2-(4-chlorophenyl)-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-3-carboxylate

methyl (4aR,8aS)-2-(4-chlorophenyl)-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-3-carboxylate (PubChem CID 24949046) has the molecular formula C20H27ClO4Si and a molecular weight of 394.97 g/mol. Its IUPAC name is methyl (4aR,8aS)-2-(4-chlorophenyl)-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,8aS)-2-(4-chlorophenyl)-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-3-carboxylate
PubChem CID24949046
Molecular FormulaC20H27ClO4Si
Molecular Weight394.97 g/mol
Exact Mass394.14
IUPAC Namemethyl (4aR,8aS)-2-(4-chlorophenyl)-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-3-carboxylate
SMILESCOC(=O)C1=C(c2ccc(Cl)cc2)O[C@]2(O[Si](C)(C)C)CCCC[C@@H]2C1
InChIInChI=1S/C20H27ClO4Si/c1-23-19(22)17-13-15-7-5-6-12-20(15,25-26(2,3)4)24-18(17)14-8-10-16(21)11-9-14/h8-11,15H,5-7,12-13H2,1-4H3/t15-,20+/m1/s1
InChIKeyGSQHEFXDHYVGNE-QRWLVFNGSA-N
XLogP5.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.97
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,8aS)-2-(4-chlorophenyl)-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-3-carboxylate?
The IUPAC name of methyl (4aR,8aS)-2-(4-chlorophenyl)-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-3-carboxylate (CID 24949046) is methyl (4aR,8aS)-2-(4-chlorophenyl)-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-3-carboxylate.
What is the SMILES notation for methyl (4aR,8aS)-2-(4-chlorophenyl)-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-3-carboxylate?
The canonical SMILES for methyl (4aR,8aS)-2-(4-chlorophenyl)-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-3-carboxylate is COC(=O)C1=C(c2ccc(Cl)cc2)O[C@]2(O[Si](C)(C)C)CCCC[C@@H]2C1.
What is the InChIKey of methyl (4aR,8aS)-2-(4-chlorophenyl)-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-3-carboxylate?
The InChIKey is GSQHEFXDHYVGNE-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H27ClO4Si/c1-23-19(22)17-13-15-7-5-6-12-20(15,25-26(2,3)4)24-18(17)14-8-10-16(21)11-9-14/h8-11,15H,5-7,12-13H2,1-4H3/t15-,20+/m1/s1.
What are the key properties of methyl (4aR,8aS)-2-(4-chlorophenyl)-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-3-carboxylate?
methyl (4aR,8aS)-2-(4-chlorophenyl)-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-3-carboxylate has a molecular weight of 394.97 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,8aS)-2-(4-chlorophenyl)-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-3-carboxylate is sourced from PubChem (CID 24949046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).