methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3R,4R)-4-hydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate

C20H38O4S2 — CID 23253333

IUPACmethyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3R,4R)-4-hydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
SMILESCC[C@@H](O)[C@H](C)CCC1([C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)OC)SCCS1
InChIInChI=1S/C20H38O4S2/c1-7-17(21)13(2)8-9-20(25-10-11-26-20)15(4)12-14(3)18(22)16(5)19(23)24-6/h13-18,21-22H,7-12H2,1-6H3/t13-,14+,15-,16-,17-,18+/m1/s1
InChIKeyQNDIZBMREFUAMN-HVKXIDHRSA-N
MW406.65 g/mol
LogP4.18
Rot. Bonds11

About methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3R,4R)-4-hydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate

methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3R,4R)-4-hydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate (PubChem CID 23253333) has the molecular formula C20H38O4S2 and a molecular weight of 406.65 g/mol. Its IUPAC name is methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3R,4R)-4-hydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3R,4R)-4-hydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
PubChem CID23253333
Molecular FormulaC20H38O4S2
Molecular Weight406.65 g/mol
Exact Mass406.22
IUPAC Namemethyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3R,4R)-4-hydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
SMILESCC[C@@H](O)[C@H](C)CCC1([C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)OC)SCCS1
InChIInChI=1S/C20H38O4S2/c1-7-17(21)13(2)8-9-20(25-10-11-26-20)15(4)12-14(3)18(22)16(5)19(23)24-6/h13-18,21-22H,7-12H2,1-6H3/t13-,14+,15-,16-,17-,18+/m1/s1
InChIKeyQNDIZBMREFUAMN-HVKXIDHRSA-N
XLogP4.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.65
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3R,4R)-4-hydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate?
The IUPAC name of 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) is methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3R,4R)-4-hydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate.
What is the SMILES notation for methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3R,4R)-4-hydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate?
The canonical SMILES for methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3R,4R)-4-hydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate is CC[C@@H](O)[C@H](C)CCC1([C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)OC)SCCS1.
What is the InChIKey of methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3R,4R)-4-hydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate?
The InChIKey is QNDIZBMREFUAMN-HVKXIDHRSA-N. The full InChI is InChI=1S/C20H38O4S2/c1-7-17(21)13(2)8-9-20(25-10-11-26-20)15(4)12-14(3)18(22)16(5)19(23)24-6/h13-18,21-22H,7-12H2,1-6H3/t13-,14+,15-,16-,17-,18+/m1/s1.
What are the key properties of methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3R,4R)-4-hydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate?
methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3R,4R)-4-hydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate has a molecular weight of 406.65 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3R,4R)-4-hydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate is sourced from PubChem (CID 23253333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).