(2R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one

C17H32O3Si — CID 135015935

IUPAC(2R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESC[C@@H]1/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)O[C@H](C)C1
InChIInChI=1S/C17H32O3Si/c1-13-8-9-15(20-21(6,7)17(3,4)5)10-11-16(18)19-14(2)12-13/h8-9,13-15H,10-12H2,1-7H3/b9-8+/t13-,14-,15-/m1/s1
InChIKeyWFGRSZDTHGUDTJ-GQZKFOEBSA-N
MW312.53 g/mol
LogP4.68
Rot. Bonds2

About (2R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one

(2R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 135015935) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is (2R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID135015935
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Name(2R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESC[C@@H]1/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)O[C@H](C)C1
InChIInChI=1S/C17H32O3Si/c1-13-8-9-15(20-21(6,7)17(3,4)5)10-11-16(18)19-14(2)12-13/h8-9,13-15H,10-12H2,1-7H3/b9-8+/t13-,14-,15-/m1/s1
InChIKeyWFGRSZDTHGUDTJ-GQZKFOEBSA-N
XLogP4.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate
CID 131668139
ethyl (Z,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyldec-5-enoate
CID 154722300
methyl (E,2R,5R)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxyhex-3-enoate
CID 15720960
methyl (E,2S,5R)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxyhex-3-enoate
CID 15720961
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-propylhex-3-enoate
CID 15921986
ethyl (1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopent-2-ene-1-carboxylate
CID 102392364
ethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate
CID 125295114
ethyl (4aS,5S,8aR)-2,2-ditert-butyl-4a,5,6,8a-tetrahydro-4H-1,3,2-benzodioxasiline-5-carboxylate
CID 134865245
ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetate
CID 134916264
ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclopent-2-en-1-yl]acetate
CID 135082717
methyl (5Z,8Z,11Z,14Z,16E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,14,16-pentaenoate
CID 138982538
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylhex-3-enoate
CID 139263494

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 135015935) is (2R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one is C[C@@H]1/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)O[C@H](C)C1.
What is the InChIKey of (2R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is WFGRSZDTHGUDTJ-GQZKFOEBSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-13-8-9-15(20-21(6,7)17(3,4)5)10-11-16(18)19-14(2)12-13/h8-9,13-15H,10-12H2,1-7H3/b9-8+/t13-,14-,15-/m1/s1.
What are the key properties of (2R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
(2R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 312.53 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 135015935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).