(3R,4S)-4-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-triethylsilyloxyhexan-2-yl]-3-methyloxetan-2-one

C23H48O5Si2 — CID 50901909

IUPAC(3R,4S)-4-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-triethylsilyloxyhexan-2-yl]-3-methyloxetan-2-one
SMILESCC[Si](CC)(CC)O[C@H](C[C@H](COC)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]1OC(=O)[C@@H]1C
InChIInChI=1S/C23H48O5Si2/c1-12-30(13-2,14-3)28-20(17(4)21-18(5)22(24)26-21)15-19(16-25-9)27-29(10,11)23(6,7)8/h17-21H,12-16H2,1-11H3/t17-,18+,19+,20+,21-/m0/s1
InChIKeyDPPOJOYNMSQOTQ-QSUVIHHLSA-N
MW460.80 g/mol
LogP6.00
Rot. Bonds13

About (3R,4S)-4-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-triethylsilyloxyhexan-2-yl]-3-methyloxetan-2-one

(3R,4S)-4-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-triethylsilyloxyhexan-2-yl]-3-methyloxetan-2-one (PubChem CID 50901909) has the molecular formula C23H48O5Si2 and a molecular weight of 460.80 g/mol. Its IUPAC name is (3R,4S)-4-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-triethylsilyloxyhexan-2-yl]-3-methyloxetan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-triethylsilyloxyhexan-2-yl]-3-methyloxetan-2-one
PubChem CID50901909
Molecular FormulaC23H48O5Si2
Molecular Weight460.80 g/mol
Exact Mass460.30
IUPAC Name(3R,4S)-4-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-triethylsilyloxyhexan-2-yl]-3-methyloxetan-2-one
SMILESCC[Si](CC)(CC)O[C@H](C[C@H](COC)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]1OC(=O)[C@@H]1C
InChIInChI=1S/C23H48O5Si2/c1-12-30(13-2,14-3)28-20(17(4)21-18(5)22(24)26-21)15-19(16-25-9)27-29(10,11)23(6,7)8/h17-21H,12-16H2,1-11H3/t17-,18+,19+,20+,21-/m0/s1
InChIKeyDPPOJOYNMSQOTQ-QSUVIHHLSA-N
XLogP6.00
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.80
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
(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
(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid
CID 54577710
(2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoic acid
CID 54578144
(2S,3R,6R)-2,6-bis[4-tri(propan-2-yl)silyloxybutyl]-1,4-dioxaspiro[2.3]hexan-5-one
CID 101382905
methyl (3R)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylbutanoate
CID 101383532
methyl (3S)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylbutanoate
CID 101383533
methyl (3R)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]butanoate
CID 101383534
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-triethylsilyloxyhexan-2-yl]-3-methyloxetan-2-one?
The IUPAC name of (3R,4S)-4-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-triethylsilyloxyhexan-2-yl]-3-methyloxetan-2-one (CID 50901909) is (3R,4S)-4-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-triethylsilyloxyhexan-2-yl]-3-methyloxetan-2-one.
What is the SMILES notation for (3R,4S)-4-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-triethylsilyloxyhexan-2-yl]-3-methyloxetan-2-one?
The canonical SMILES for (3R,4S)-4-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-triethylsilyloxyhexan-2-yl]-3-methyloxetan-2-one is CC[Si](CC)(CC)O[C@H](C[C@H](COC)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]1OC(=O)[C@@H]1C.
What is the InChIKey of (3R,4S)-4-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-triethylsilyloxyhexan-2-yl]-3-methyloxetan-2-one?
The InChIKey is DPPOJOYNMSQOTQ-QSUVIHHLSA-N. The full InChI is InChI=1S/C23H48O5Si2/c1-12-30(13-2,14-3)28-20(17(4)21-18(5)22(24)26-21)15-19(16-25-9)27-29(10,11)23(6,7)8/h17-21H,12-16H2,1-11H3/t17-,18+,19+,20+,21-/m0/s1.
What are the key properties of (3R,4S)-4-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-triethylsilyloxyhexan-2-yl]-3-methyloxetan-2-one?
(3R,4S)-4-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-triethylsilyloxyhexan-2-yl]-3-methyloxetan-2-one has a molecular weight of 460.80 g/mol, XLogP of 6.00, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-triethylsilyloxyhexan-2-yl]-3-methyloxetan-2-one is sourced from PubChem (CID 50901909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).