methyl (2R,3S,4S)-6-[2-[2-[(4R,5S)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate

C23H42O5S2 — CID 23253293

IUPACmethyl (2R,3S,4S)-6-[2-[2-[(4R,5S)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate
SMILESCC[C@@H]1OC(C)(C)O[C@]1(C)CCC1(C(C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)OC)SCCS1
InChIInChI=1S/C23H42O5S2/c1-9-18-22(7,28-21(5,6)27-18)10-11-23(29-12-13-30-23)16(3)14-15(2)19(24)17(4)20(25)26-8/h15-19,24H,9-14H2,1-8H3/t15-,16?,17+,18-,19-,22+/m0/s1
InChIKeyZORGXIQNWMCDIW-WNJKEXENSA-N
MW462.72 g/mol
LogP5.10
Rot. Bonds10

About methyl (2R,3S,4S)-6-[2-[2-[(4R,5S)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate

methyl (2R,3S,4S)-6-[2-[2-[(4R,5S)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate (PubChem CID 23253293) has the molecular formula C23H42O5S2 and a molecular weight of 462.72 g/mol. Its IUPAC name is methyl (2R,3S,4S)-6-[2-[2-[(4R,5S)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate.

Molecular Properties

Compound Namemethyl (2R,3S,4S)-6-[2-[2-[(4R,5S)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate
PubChem CID23253293
Molecular FormulaC23H42O5S2
Molecular Weight462.72 g/mol
Exact Mass462.25
IUPAC Namemethyl (2R,3S,4S)-6-[2-[2-[(4R,5S)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate
SMILESCC[C@@H]1OC(C)(C)O[C@]1(C)CCC1(C(C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)OC)SCCS1
InChIInChI=1S/C23H42O5S2/c1-9-18-22(7,28-21(5,6)27-18)10-11-23(29-12-13-30-23)16(3)14-15(2)19(24)17(4)20(25)26-8/h15-19,24H,9-14H2,1-8H3/t15-,16?,17+,18-,19-,22+/m0/s1
InChIKeyZORGXIQNWMCDIW-WNJKEXENSA-N
XLogP5.10
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3S,4S)-6-[2-[2-[(4R,5S)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S)-6-[2-[2-[(4R,5S)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate?
The IUPAC name of methyl (2R,3S,4S)-6-[2-[2-[(4R,5S)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate (CID 23253293) is methyl (2R,3S,4S)-6-[2-[2-[(4R,5S)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate.
What is the SMILES notation for methyl (2R,3S,4S)-6-[2-[2-[(4R,5S)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate?
The canonical SMILES for methyl (2R,3S,4S)-6-[2-[2-[(4R,5S)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate is CC[C@@H]1OC(C)(C)O[C@]1(C)CCC1(C(C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)OC)SCCS1.
What is the InChIKey of methyl (2R,3S,4S)-6-[2-[2-[(4R,5S)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate?
The InChIKey is ZORGXIQNWMCDIW-WNJKEXENSA-N. The full InChI is InChI=1S/C23H42O5S2/c1-9-18-22(7,28-21(5,6)27-18)10-11-23(29-12-13-30-23)16(3)14-15(2)19(24)17(4)20(25)26-8/h15-19,24H,9-14H2,1-8H3/t15-,16?,17+,18-,19-,22+/m0/s1.
What are the key properties of methyl (2R,3S,4S)-6-[2-[2-[(4R,5S)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate?
methyl (2R,3S,4S)-6-[2-[2-[(4R,5S)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate has a molecular weight of 462.72 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S)-6-[2-[2-[(4R,5S)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate is sourced from PubChem (CID 23253293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).