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

C31H64O3Si2 — CID 10929596

IUPAC(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one
SMILESCCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@]1(CCCCCC)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H64O3Si2/c1-11-13-15-17-18-19-20-21-22-24-27(34-36(9,10)30(3,4)5)26-28-31(29(32)33-28,35(6,7)8)25-23-16-14-12-2/h27-28H,11-26H2,1-10H3/t27-,28+,31-/m1/s1
InChIKeyNFRBDLLHEJRZLE-CKIYMEHHSA-N
MW541.02 g/mol
LogP10.66
Rot. Bonds20

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

(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one (PubChem CID 10929596) has the molecular formula C31H64O3Si2 and a molecular weight of 541.02 g/mol. Its IUPAC name is (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one
PubChem CID10929596
Molecular FormulaC31H64O3Si2
Molecular Weight541.02 g/mol
Exact Mass540.44
IUPAC Name(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one
SMILESCCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@]1(CCCCCC)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H64O3Si2/c1-11-13-15-17-18-19-20-21-22-24-27(34-36(9,10)30(3,4)5)26-28-31(29(32)33-28,35(6,7)8)25-23-16-14-12-2/h27-28H,11-26H2,1-10H3/t27-,28+,31-/m1/s1
InChIKeyNFRBDLLHEJRZLE-CKIYMEHHSA-N
XLogP10.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.02
LogP ≤ 510.66
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
(3R^*^,4S^*^)-3-Hexyl-3-(trimethylsilyl)-4-[(S^*^)-2'-(tert-butyl-dimethylsiloxy)-2'-cyclohexylethyl]-2-oxetanone
CID 10504502
(4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-tri(propan-2-yl)silyloxyoxan-2-one
CID 11236491
methyl 2-[(2R,3R,4R,6R)-3-methyl-6-(2-oxoethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11395069
(3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one
CID 11844300
ethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate
CID 56591110
(3Rs,4rs)-4-{(2s)-2-[t-butyl(dimethyl)silyl-oxy]heptyl}-3-hexyloxetan-2-one
CID 129750815
Methyl (2rs,5s)-5-[t-butyl(dimethyl)silyloxy]-2-hexyl-3-oxodecanoate
CID 129750920
Methyl (2rs,5s)-5-{[t-butyl(dimethyl)silyl]-oxy}-2-hexyl-3-oxohexadecanoate
CID 129758585
(3Rs,4rs)-4-[(2s)-2-{[t-butyl(dimethyl)silyl]-oxy}tridecyl]-3-hexyloxetan-2-one
CID 129758772
ethyl (4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptanoate
CID 134845346
methyl (2S,3R,4S,5R,6S)-3-methoxy-2,4,6-trimethyl-7-oxo-5-triethylsilyloxyheptanoate
CID 134879224

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one?
The IUPAC name of (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one (CID 10929596) is (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one.
What is the SMILES notation for (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one?
The canonical SMILES for (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one is CCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@]1(CCCCCC)[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]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one?
The InChIKey is NFRBDLLHEJRZLE-CKIYMEHHSA-N. The full InChI is InChI=1S/C31H64O3Si2/c1-11-13-15-17-18-19-20-21-22-24-27(34-36(9,10)30(3,4)5)26-28-31(29(32)33-28,35(6,7)8)25-23-16-14-12-2/h27-28H,11-26H2,1-10H3/t27-,28+,31-/m1/s1.
What are the key properties of (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one?
(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one has a molecular weight of 541.02 g/mol, XLogP of 10.66, 20 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]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one is sourced from PubChem (CID 10929596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).