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

C13H20O3S2 — CID 23260656

IUPACtrans-methyl (1R,2S)-2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(C2(C)SCCS2)CC[C@@H]1C=O
InChIInChI=1S/C13H20O3S2/c1-13(17-5-6-18-13)10-4-3-9(8-14)11(7-10)12(15)16-2/h8-11H,3-7H2,1-2H3/t9-,10?,11-/m1/s1
InChIKeyHIIZDIUCGSIDBK-GLYLRITDSA-N
MW288.43 g/mol
LogP2.59
Rot. Bonds3

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

trans-methyl (1R,2S)-2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate (PubChem CID 23260656) has the molecular formula C13H20O3S2 and a molecular weight of 288.43 g/mol. Its IUPAC name is trans-methyl (1R,2S)-2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate
PubChem CID23260656
Molecular FormulaC13H20O3S2
Molecular Weight288.43 g/mol
Exact Mass288.09
IUPAC Nametrans-methyl (1R,2S)-2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(C2(C)SCCS2)CC[C@@H]1C=O
InChIInChI=1S/C13H20O3S2/c1-13(17-5-6-18-13)10-4-3-9(8-14)11(7-10)12(15)16-2/h8-11H,3-7H2,1-2H3/t9-,10?,11-/m1/s1
InChIKeyHIIZDIUCGSIDBK-GLYLRITDSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trans-methyl (1R,2S)-2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl (2R)-2-[(1S,3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate
CID 11221646
Methyl 2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate
CID 74037672
Methyl 6-ethyl-7-methyl-1,4-dithiaspiro[4.5]decane-8-carboxylate
CID 54073157
trans-methyl (1R,2S)-2-(hydroxymethyl)-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate
CID 23260655
ethyl 2-[(3aR,6R,7aS)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzothiophen-1-yl]acetate
CID 101033107
ethyl 2-[(3aR,6R,7aR)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzothiophen-1-yl]acetate
CID 101033108
methyl 2-[(3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate
CID 177471834

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate (CID 23260656) is trans-methyl (1R,2S)-2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate is COC(=O)[C@@H]1CC(C2(C)SCCS2)CC[C@@H]1C=O.
What is the InChIKey of trans-methyl (1R,2S)-2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate?
The InChIKey is HIIZDIUCGSIDBK-GLYLRITDSA-N. The full InChI is InChI=1S/C13H20O3S2/c1-13(17-5-6-18-13)10-4-3-9(8-14)11(7-10)12(15)16-2/h8-11H,3-7H2,1-2H3/t9-,10?,11-/m1/s1.
What are the key properties of trans-methyl (1R,2S)-2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate?
trans-methyl (1R,2S)-2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate has a molecular weight of 288.43 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 23260656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).