(3S,4R)-4-[4-(2-methoxyethoxymethoxy)-4-methylpentyl]-3-[(1R)-1-trimethylsilylethyl]oxetan-2-one

C18H36O5Si — CID 10832397

IUPAC(3S,4R)-4-[4-(2-methoxyethoxymethoxy)-4-methylpentyl]-3-[(1R)-1-trimethylsilylethyl]oxetan-2-one
SMILESCOCCOCOC(C)(C)CCC[C@H]1OC(=O)[C@H]1[C@@H](C)[Si](C)(C)C
InChIInChI=1S/C18H36O5Si/c1-14(24(5,6)7)16-15(23-17(16)19)9-8-10-18(2,3)22-13-21-12-11-20-4/h14-16H,8-13H2,1-7H3/t14-,15-,16+/m1/s1
InChIKeyKNFVKNBGUJTCOT-OAGGEKHMSA-N
MW360.57 g/mol
LogP3.84
Rot. Bonds12

About (3S,4R)-4-[4-(2-methoxyethoxymethoxy)-4-methylpentyl]-3-[(1R)-1-trimethylsilylethyl]oxetan-2-one

(3S,4R)-4-[4-(2-methoxyethoxymethoxy)-4-methylpentyl]-3-[(1R)-1-trimethylsilylethyl]oxetan-2-one (PubChem CID 10832397) has the molecular formula C18H36O5Si and a molecular weight of 360.57 g/mol. Its IUPAC name is (3S,4R)-4-[4-(2-methoxyethoxymethoxy)-4-methylpentyl]-3-[(1R)-1-trimethylsilylethyl]oxetan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-[4-(2-methoxyethoxymethoxy)-4-methylpentyl]-3-[(1R)-1-trimethylsilylethyl]oxetan-2-one
PubChem CID10832397
Molecular FormulaC18H36O5Si
Molecular Weight360.57 g/mol
Exact Mass360.23
IUPAC Name(3S,4R)-4-[4-(2-methoxyethoxymethoxy)-4-methylpentyl]-3-[(1R)-1-trimethylsilylethyl]oxetan-2-one
SMILESCOCCOCOC(C)(C)CCC[C@H]1OC(=O)[C@H]1[C@@H](C)[Si](C)(C)C
InChIInChI=1S/C18H36O5Si/c1-14(24(5,6)7)16-15(23-17(16)19)9-8-10-18(2,3)22-13-21-12-11-20-4/h14-16H,8-13H2,1-7H3/t14-,15-,16+/m1/s1
InChIKeyKNFVKNBGUJTCOT-OAGGEKHMSA-N
XLogP3.84
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.57
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,6R)-2,6-bis[4-tri(propan-2-yl)silyloxybutyl]-1,4-dioxaspiro[2.3]hexan-5-one
CID 101382905
(2R,3S,6R)-2,6-bis[4-tri(propan-2-yl)silyloxybutyl]-1,4-dioxaspiro[2.3]hexan-5-one
CID 134919302
tert-butyl 2-[(3R)-3-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate
CID 167622562
(3R,4S)-4-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-triethylsilyloxyhexan-2-yl]-3-methyloxetan-2-one
CID 50901909
(2R,3S,6S)-2,6-bis[4-tri(propan-2-yl)silyloxybutyl]-1,4-dioxaspiro[2.3]hexan-5-one
CID 101382904

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[4-(2-methoxyethoxymethoxy)-4-methylpentyl]-3-[(1R)-1-trimethylsilylethyl]oxetan-2-one?
The IUPAC name of (3S,4R)-4-[4-(2-methoxyethoxymethoxy)-4-methylpentyl]-3-[(1R)-1-trimethylsilylethyl]oxetan-2-one (CID 10832397) is (3S,4R)-4-[4-(2-methoxyethoxymethoxy)-4-methylpentyl]-3-[(1R)-1-trimethylsilylethyl]oxetan-2-one.
What is the SMILES notation for (3S,4R)-4-[4-(2-methoxyethoxymethoxy)-4-methylpentyl]-3-[(1R)-1-trimethylsilylethyl]oxetan-2-one?
The canonical SMILES for (3S,4R)-4-[4-(2-methoxyethoxymethoxy)-4-methylpentyl]-3-[(1R)-1-trimethylsilylethyl]oxetan-2-one is COCCOCOC(C)(C)CCC[C@H]1OC(=O)[C@H]1[C@@H](C)[Si](C)(C)C.
What is the InChIKey of (3S,4R)-4-[4-(2-methoxyethoxymethoxy)-4-methylpentyl]-3-[(1R)-1-trimethylsilylethyl]oxetan-2-one?
The InChIKey is KNFVKNBGUJTCOT-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H36O5Si/c1-14(24(5,6)7)16-15(23-17(16)19)9-8-10-18(2,3)22-13-21-12-11-20-4/h14-16H,8-13H2,1-7H3/t14-,15-,16+/m1/s1.
What are the key properties of (3S,4R)-4-[4-(2-methoxyethoxymethoxy)-4-methylpentyl]-3-[(1R)-1-trimethylsilylethyl]oxetan-2-one?
(3S,4R)-4-[4-(2-methoxyethoxymethoxy)-4-methylpentyl]-3-[(1R)-1-trimethylsilylethyl]oxetan-2-one has a molecular weight of 360.57 g/mol, XLogP of 3.84, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[4-(2-methoxyethoxymethoxy)-4-methylpentyl]-3-[(1R)-1-trimethylsilylethyl]oxetan-2-one is sourced from PubChem (CID 10832397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).