trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate

C10H16O5 — CID 6932414

IUPACtrans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CCC[C@H](C(=O)OC)C1O
InChIInChI=1S/C10H16O5/c1-14-9(12)6-4-3-5-7(8(6)11)10(13)15-2/h6-8,11H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyRYFNDYHIFMQLDW-BQBZGAKWSA-N
MW216.23 g/mol
LogP0.11
Rot. Bonds2

About trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate

trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate (PubChem CID 6932414) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate
PubChem CID6932414
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Nametrans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CCC[C@H](C(=O)OC)C1O
InChIInChI=1S/C10H16O5/c1-14-9(12)6-4-3-5-7(8(6)11)10(13)15-2/h6-8,11H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyRYFNDYHIFMQLDW-BQBZGAKWSA-N
XLogP0.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate?
The IUPAC name of trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate (CID 6932414) is trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate.
What is the SMILES notation for trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate?
The canonical SMILES for trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate is COC(=O)[C@H]1CCC[C@H](C(=O)OC)C1O.
What is the InChIKey of trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate?
The InChIKey is RYFNDYHIFMQLDW-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H16O5/c1-14-9(12)6-4-3-5-7(8(6)11)10(13)15-2/h6-8,11H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate?
trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate has a molecular weight of 216.23 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 6932414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).