(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]-3-trimethylsilyloxetan-2-one

C19H40O3Si2 — CID 10738069

IUPAC(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]-3-trimethylsilyloxetan-2-one
SMILESCCCCC[C@H](C[C@@H]1OC(=O)[C@@H]1[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H40O3Si2/c1-10-11-12-13-15(22-24(8,9)19(2,3)4)14-16-17(18(20)21-16)23(5,6)7/h15-17H,10-14H2,1-9H3/t15-,16+,17-/m1/s1
InChIKeyGJJRKIXPMAMKBX-IXDOHACOSA-N
MW372.70 g/mol
LogP5.98
Rot. Bonds9

About (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]-3-trimethylsilyloxetan-2-one

(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]-3-trimethylsilyloxetan-2-one (PubChem CID 10738069) has the molecular formula C19H40O3Si2 and a molecular weight of 372.70 g/mol. Its IUPAC name is (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]-3-trimethylsilyloxetan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]-3-trimethylsilyloxetan-2-one
PubChem CID10738069
Molecular FormulaC19H40O3Si2
Molecular Weight372.70 g/mol
Exact Mass372.25
IUPAC Name(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]-3-trimethylsilyloxetan-2-one
SMILESCCCCC[C@H](C[C@@H]1OC(=O)[C@@H]1[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H40O3Si2/c1-10-11-12-13-15(22-24(8,9)19(2,3)4)14-16-17(18(20)21-16)23(5,6)7/h15-17H,10-14H2,1-9H3/t15-,16+,17-/m1/s1
InChIKeyGJJRKIXPMAMKBX-IXDOHACOSA-N
XLogP5.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.70
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-[(S)-2-(tert-butyldimethylsiloxy)tridecyl]-3-hexyl-2-oxetanone
CID 11583592
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxydodecanoate
CID 46895477
3-Hydroxy-arachidic, methyl ester, 3-tBDMS ether
CID 526802
(3R^*^,4S^*^)-3-Hexyl-3-(trimethylsilyl)-4-[(S^*^)-2'-(tert-butyl-dimethylsiloxy)-2'-cyclohexylethyl]-2-oxetanone
CID 10504502
(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one
CID 10929596
(3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one
CID 11844300
methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hexanoate
CID 14262402
Methyl (5r)-5-[t-butyl(dimethyl)silyloxy]-3-oxodecanoate
CID 23241629
Methyl (5s)-5-[t-butyl(dimethyl)silyloxy]-3-oxodecanoate
CID 129750370
(3Rs,4rs)-4-{(2s)-2-[t-butyl(dimethyl)silyl-oxy]heptyl}-3-hexyloxetan-2-one
CID 129750815
(3Rs,4rs)-4-[(2s)-2-{[t-butyl(dimethyl)silyl]-oxy}tridecyl]-3-hexyloxetan-2-one
CID 129758772
Methyl (5s)-5-{[t-butyl(dimethyl)silyl]-oxy}-3-oxohexadecanoate
CID 129759212

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]-3-trimethylsilyloxetan-2-one?
The IUPAC name of (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]-3-trimethylsilyloxetan-2-one (CID 10738069) is (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]-3-trimethylsilyloxetan-2-one.
What is the SMILES notation for (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]-3-trimethylsilyloxetan-2-one?
The canonical SMILES for (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]-3-trimethylsilyloxetan-2-one is CCCCC[C@H](C[C@@H]1OC(=O)[C@@H]1[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]-3-trimethylsilyloxetan-2-one?
The InChIKey is GJJRKIXPMAMKBX-IXDOHACOSA-N. The full InChI is InChI=1S/C19H40O3Si2/c1-10-11-12-13-15(22-24(8,9)19(2,3)4)14-16-17(18(20)21-16)23(5,6)7/h15-17H,10-14H2,1-9H3/t15-,16+,17-/m1/s1.
What are the key properties of (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]-3-trimethylsilyloxetan-2-one?
(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]-3-trimethylsilyloxetan-2-one has a molecular weight of 372.70 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]-3-trimethylsilyloxetan-2-one is sourced from PubChem (CID 10738069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).