trans-methyl (1R,2S)-2-(hydroxymethyl)-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate

C13H22O3S2 — CID 23260655

IUPACtrans-methyl (1R,2S)-2-(hydroxymethyl)-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(C2(C)SCCS2)CC[C@@H]1CO
InChIInChI=1S/C13H22O3S2/c1-13(17-5-6-18-13)10-4-3-9(8-14)11(7-10)12(15)16-2/h9-11,14H,3-8H2,1-2H3/t9-,10?,11-/m1/s1
InChIKeyINRPGMCUMIMREL-GLYLRITDSA-N
MW290.45 g/mol
LogP2.38
Rot. Bonds3

About trans-methyl (1R,2S)-2-(hydroxymethyl)-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate

trans-methyl (1R,2S)-2-(hydroxymethyl)-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate (PubChem CID 23260655) has the molecular formula C13H22O3S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is trans-methyl (1R,2S)-2-(hydroxymethyl)-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-2-(hydroxymethyl)-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate
PubChem CID23260655
Molecular FormulaC13H22O3S2
Molecular Weight290.45 g/mol
Exact Mass290.10
IUPAC Nametrans-methyl (1R,2S)-2-(hydroxymethyl)-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(C2(C)SCCS2)CC[C@@H]1CO
InChIInChI=1S/C13H22O3S2/c1-13(17-5-6-18-13)10-4-3-9(8-14)11(7-10)12(15)16-2/h9-11,14H,3-8H2,1-2H3/t9-,10?,11-/m1/s1
InChIKeyINRPGMCUMIMREL-GLYLRITDSA-N
XLogP2.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-2-(hydroxymethyl)-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-2-(hydroxymethyl)-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate (CID 23260655) is trans-methyl (1R,2S)-2-(hydroxymethyl)-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-2-(hydroxymethyl)-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-2-(hydroxymethyl)-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate is COC(=O)[C@@H]1CC(C2(C)SCCS2)CC[C@@H]1CO.
What is the InChIKey of trans-methyl (1R,2S)-2-(hydroxymethyl)-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate?
The InChIKey is INRPGMCUMIMREL-GLYLRITDSA-N. The full InChI is InChI=1S/C13H22O3S2/c1-13(17-5-6-18-13)10-4-3-9(8-14)11(7-10)12(15)16-2/h9-11,14H,3-8H2,1-2H3/t9-,10?,11-/m1/s1.
What are the key properties of trans-methyl (1R,2S)-2-(hydroxymethyl)-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate?
trans-methyl (1R,2S)-2-(hydroxymethyl)-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate has a molecular weight of 290.45 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-2-(hydroxymethyl)-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 23260655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).