methyl (2R,3S,4S,6S)-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate

C24H48O4S2Si — CID 134878529

IUPACmethyl (2R,3S,4S,6S)-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate
SMILESCOC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@H](C)C1(CC[C@H](C)CO[Si](C)(C)C(C)(C)C)SCCS1
InChIInChI=1S/C24H48O4S2Si/c1-17(16-28-31(9,10)23(5,6)7)11-12-24(29-13-14-30-24)19(3)15-18(2)21(25)20(4)22(26)27-8/h17-21,25H,11-16H2,1-10H3/t17-,18-,19-,20+,21-/m0/s1
InChIKeyDXHZBALEZXAMLG-FCMAGTKHSA-N
MW492.86 g/mol
LogP6.43
Rot. Bonds12

About methyl (2R,3S,4S,6S)-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate

methyl (2R,3S,4S,6S)-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate (PubChem CID 134878529) has the molecular formula C24H48O4S2Si and a molecular weight of 492.86 g/mol. Its IUPAC name is methyl (2R,3S,4S,6S)-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,6S)-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate
PubChem CID134878529
Molecular FormulaC24H48O4S2Si
Molecular Weight492.86 g/mol
Exact Mass492.28
IUPAC Namemethyl (2R,3S,4S,6S)-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate
SMILESCOC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@H](C)C1(CC[C@H](C)CO[Si](C)(C)C(C)(C)C)SCCS1
InChIInChI=1S/C24H48O4S2Si/c1-17(16-28-31(9,10)23(5,6)7)11-12-24(29-13-14-30-24)19(3)15-18(2)21(25)20(4)22(26)27-8/h17-21,25H,11-16H2,1-10H3/t17-,18-,19-,20+,21-/m0/s1
InChIKeyDXHZBALEZXAMLG-FCMAGTKHSA-N
XLogP6.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.86
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,4S,6S)-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate with MolForge

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Related Compounds

(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]oxolan-2-one
CID 11101877
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]oxolan-2-one
CID 10927946
methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-(2-ethyl-1,3-dithiolan-2-yl)-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate
CID 11112249
methyl (2R,3S,4S,6S)-3-hydroxy-6-[2-[(4S)-4-hydroxyhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
CID 23253278
methyl (2R,3S,4S,6S)-3-hydroxy-6-[2-[(4S)-4-hydroxyhexyl]-1,3-dithian-2-yl]-2,4-dimethylheptanoate
CID 23253279
methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3S)-4-hydroxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
CID 23253280
methyl (2R,3S,4S,6S)-3-hydroxy-6-[2-[(3S)-4-hydroxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
CID 23253281
methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
CID 23253282
methyl (2R,3S,4S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
CID 23253283
methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3R,4R)-4-hydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
CID 23253333
methyl (2R,3S,4S)-6-[2-[(3R,4S)-3,4-dihydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate
CID 23253356
methyl (3S)-3-hydroxy-6-[2-[(2R,3R)-2-hydroxy-3-(hydroxymethyl)pentyl]-1,3-dithiolan-2-yl]hexanoate
CID 71503849

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,6S)-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate?
The IUPAC name of methyl (2R,3S,4S,6S)-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate (CID 134878529) is methyl (2R,3S,4S,6S)-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate.
What is the SMILES notation for methyl (2R,3S,4S,6S)-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate?
The canonical SMILES for methyl (2R,3S,4S,6S)-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate is COC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@H](C)C1(CC[C@H](C)CO[Si](C)(C)C(C)(C)C)SCCS1.
What is the InChIKey of methyl (2R,3S,4S,6S)-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate?
The InChIKey is DXHZBALEZXAMLG-FCMAGTKHSA-N. The full InChI is InChI=1S/C24H48O4S2Si/c1-17(16-28-31(9,10)23(5,6)7)11-12-24(29-13-14-30-24)19(3)15-18(2)21(25)20(4)22(26)27-8/h17-21,25H,11-16H2,1-10H3/t17-,18-,19-,20+,21-/m0/s1.
What are the key properties of methyl (2R,3S,4S,6S)-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate?
methyl (2R,3S,4S,6S)-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate has a molecular weight of 492.86 g/mol, XLogP of 6.43, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,6S)-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate is sourced from PubChem (CID 134878529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).