(3R,4S,5S)-3-benzyl-5-methyl-4-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one

C22H36O3Si — CID 131745275

IUPAC(3R,4S,5S)-3-benzyl-5-methyl-4-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one
SMILESCC(C)[Si](OC[C@H]1[C@H](C)OC(=O)[C@@H]1Cc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C22H36O3Si/c1-15(2)26(16(3)4,17(5)6)24-14-21-18(7)25-22(23)20(21)13-19-11-9-8-10-12-19/h8-12,15-18,20-21H,13-14H2,1-7H3/t18-,20+,21-/m0/s1
InChIKeyVGOYLVMASUFENL-TYPHKJRUSA-N
MW376.61 g/mol
LogP5.60
Rot. Bonds8

About (3R,4S,5S)-3-benzyl-5-methyl-4-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one

(3R,4S,5S)-3-benzyl-5-methyl-4-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one (PubChem CID 131745275) has the molecular formula C22H36O3Si and a molecular weight of 376.61 g/mol. Its IUPAC name is (3R,4S,5S)-3-benzyl-5-methyl-4-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-3-benzyl-5-methyl-4-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one
PubChem CID131745275
Molecular FormulaC22H36O3Si
Molecular Weight376.61 g/mol
Exact Mass376.24
IUPAC Name(3R,4S,5S)-3-benzyl-5-methyl-4-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one
SMILESCC(C)[Si](OC[C@H]1[C@H](C)OC(=O)[C@@H]1Cc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C22H36O3Si/c1-15(2)26(16(3)4,17(5)6)24-14-21-18(7)25-22(23)20(21)13-19-11-9-8-10-12-19/h8-12,15-18,20-21H,13-14H2,1-7H3/t18-,20+,21-/m0/s1
InChIKeyVGOYLVMASUFENL-TYPHKJRUSA-N
XLogP5.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.61
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R)-3,5-dimethyl-5-(12-phenyldodecyl)dihydrofuran-2(3H)-one
CID 11783315
trans-(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 44372196
3-Methylidene-4-(2-phenylethyl)-5-tridecyloxolan-2-one
CID 118708708
(3R,5S)-3,5-dimethyl-5-(12-phenyldodecyl)dihydrofuran-2(3H)-one
CID 23583360
(3S,5S)-3,5-dimethyl-5-(12-phenyldodecyl)dihydrofuran-2(3H)-one
CID 49800156
(3S,5R)-3,5-dimethyl-5-(12-phenyldodecyl)dihydrofuran-2(3H)-one
CID 10970396
2-(Trimethylsilyl)ethyl 2-(4-Isobutylphenyl)propanoate
CID 46190748
Fenpicoxamid metabolite (X12314005)
CID 10754927
Latanoprost tris(triethylsilyl) ether
CID 24884893
(1R,3aR,8aS,9S,9aS)-1-methyl-9-[(E)-2-phenylethenyl]-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
CID 44432695
propan-2-yl (3S)-3-phenylbutanoate
CID 102397792
3-Benzyl-5-methyltetrahydrofuran-2-one
CID 590494

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3-benzyl-5-methyl-4-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one?
The IUPAC name of (3R,4S,5S)-3-benzyl-5-methyl-4-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one (CID 131745275) is (3R,4S,5S)-3-benzyl-5-methyl-4-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one.
What is the SMILES notation for (3R,4S,5S)-3-benzyl-5-methyl-4-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one?
The canonical SMILES for (3R,4S,5S)-3-benzyl-5-methyl-4-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one is CC(C)[Si](OC[C@H]1[C@H](C)OC(=O)[C@@H]1Cc1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of (3R,4S,5S)-3-benzyl-5-methyl-4-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one?
The InChIKey is VGOYLVMASUFENL-TYPHKJRUSA-N. The full InChI is InChI=1S/C22H36O3Si/c1-15(2)26(16(3)4,17(5)6)24-14-21-18(7)25-22(23)20(21)13-19-11-9-8-10-12-19/h8-12,15-18,20-21H,13-14H2,1-7H3/t18-,20+,21-/m0/s1.
What are the key properties of (3R,4S,5S)-3-benzyl-5-methyl-4-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one?
(3R,4S,5S)-3-benzyl-5-methyl-4-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one has a molecular weight of 376.61 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3-benzyl-5-methyl-4-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one is sourced from PubChem (CID 131745275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).