methyl (4S,4aR,8aR)-4-phenyl-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate

C20H28O4Si — CID 12072267

IUPACmethyl (4S,4aR,8aR)-4-phenyl-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate
SMILESCOC(=O)C1=C[C@H](c2ccccc2)[C@H]2CCCC[C@]2(O[Si](C)(C)C)O1
InChIInChI=1S/C20H28O4Si/c1-22-19(21)18-14-16(15-10-6-5-7-11-15)17-12-8-9-13-20(17,23-18)24-25(2,3)4/h5-7,10-11,14,16-17H,8-9,12-13H2,1-4H3/t16-,17-,20-/m1/s1
InChIKeyRIQHDRLWKMCREY-MBOZVWFJSA-N
MW360.53 g/mol
LogP4.60
Rot. Bonds4

About methyl (4S,4aR,8aR)-4-phenyl-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate

methyl (4S,4aR,8aR)-4-phenyl-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate (PubChem CID 12072267) has the molecular formula C20H28O4Si and a molecular weight of 360.53 g/mol. Its IUPAC name is methyl (4S,4aR,8aR)-4-phenyl-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S,4aR,8aR)-4-phenyl-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate
PubChem CID12072267
Molecular FormulaC20H28O4Si
Molecular Weight360.53 g/mol
Exact Mass360.18
IUPAC Namemethyl (4S,4aR,8aR)-4-phenyl-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate
SMILESCOC(=O)C1=C[C@H](c2ccccc2)[C@H]2CCCC[C@]2(O[Si](C)(C)C)O1
InChIInChI=1S/C20H28O4Si/c1-22-19(21)18-14-16(15-10-6-5-7-11-15)17-12-8-9-13-20(17,23-18)24-25(2,3)4/h5-7,10-11,14,16-17H,8-9,12-13H2,1-4H3/t16-,17-,20-/m1/s1
InChIKeyRIQHDRLWKMCREY-MBOZVWFJSA-N
XLogP4.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R,4aR,8aS)-8a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate
CID 59051940
methyl (4R,4aS,8aR)-8a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate
CID 10916444
methyl (4R,4aS,14aS)-14a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-carboxylate
CID 102021889
methyl (4aR,8aS)-2-(4-chlorophenyl)-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-3-carboxylate
CID 24949046
methyl (3R,4S)-2-hydroxy-3-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 102492997
methyl (2R,3S)-3-phenyl-2-[(E)-prop-1-enyl]-2,3-dihydrofuran-5-carboxylate
CID 101123064
methyl (4aR,5S,8aS)-5-phenyl-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate
CID 10731155
methyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate
CID 71108999
methyl (3S,4'R)-4'-phenylspiro[1,4-dihydroisochromene-3,2'-3,4-dihydropyran]-6'-carboxylate
CID 134955043
trimethyl-[(3-phenyl-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[e]oxazin-9a-yl)oxy]silane
CID 14590234
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
methyl (1S,8S)-1-phenyl-5,6,7,8-tetrahydro-1H-pyrrolizine-3-carboxylate
CID 138982136

Frequently Asked Questions

What is the IUPAC name of methyl (4S,4aR,8aR)-4-phenyl-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate?
The IUPAC name of methyl (4S,4aR,8aR)-4-phenyl-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate (CID 12072267) is methyl (4S,4aR,8aR)-4-phenyl-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate.
What is the SMILES notation for methyl (4S,4aR,8aR)-4-phenyl-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate?
The canonical SMILES for methyl (4S,4aR,8aR)-4-phenyl-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate is COC(=O)C1=C[C@H](c2ccccc2)[C@H]2CCCC[C@]2(O[Si](C)(C)C)O1.
What is the InChIKey of methyl (4S,4aR,8aR)-4-phenyl-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate?
The InChIKey is RIQHDRLWKMCREY-MBOZVWFJSA-N. The full InChI is InChI=1S/C20H28O4Si/c1-22-19(21)18-14-16(15-10-6-5-7-11-15)17-12-8-9-13-20(17,23-18)24-25(2,3)4/h5-7,10-11,14,16-17H,8-9,12-13H2,1-4H3/t16-,17-,20-/m1/s1.
What are the key properties of methyl (4S,4aR,8aR)-4-phenyl-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate?
methyl (4S,4aR,8aR)-4-phenyl-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate has a molecular weight of 360.53 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,4aR,8aR)-4-phenyl-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate is sourced from PubChem (CID 12072267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).