trans-methyl (1S,3R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methylcyclopentane-1-carboxylate

C14H24O4 — CID 134980104

IUPACtrans-methyl (1S,3R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CC[C@@H](C2OCC(C)(C)CO2)C1
InChIInChI=1S/C14H24O4/c1-13(2)8-17-11(18-9-13)10-5-6-14(3,7-10)12(15)16-4/h10-11H,5-9H2,1-4H3/t10-,14+/m1/s1
InChIKeyJUKRIEGCANSYMI-YGRLFVJLSA-N
MW256.34 g/mol
LogP2.36
Rot. Bonds2

About trans-methyl (1S,3R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methylcyclopentane-1-carboxylate

trans-methyl (1S,3R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methylcyclopentane-1-carboxylate (PubChem CID 134980104) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is trans-methyl (1S,3R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methylcyclopentane-1-carboxylate
PubChem CID134980104
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nametrans-methyl (1S,3R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CC[C@@H](C2OCC(C)(C)CO2)C1
InChIInChI=1S/C14H24O4/c1-13(2)8-17-11(18-9-13)10-5-6-14(3,7-10)12(15)16-4/h10-11H,5-9H2,1-4H3/t10-,14+/m1/s1
InChIKeyJUKRIEGCANSYMI-YGRLFVJLSA-N
XLogP2.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methylcyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methylcyclopentane-1-carboxylate (CID 134980104) is trans-methyl (1S,3R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methylcyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methylcyclopentane-1-carboxylate is COC(=O)[C@@]1(C)CC[C@@H](C2OCC(C)(C)CO2)C1.
What is the InChIKey of trans-methyl (1S,3R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methylcyclopentane-1-carboxylate?
The InChIKey is JUKRIEGCANSYMI-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H24O4/c1-13(2)8-17-11(18-9-13)10-5-6-14(3,7-10)12(15)16-4/h10-11H,5-9H2,1-4H3/t10-,14+/m1/s1.
What are the key properties of trans-methyl (1S,3R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methylcyclopentane-1-carboxylate?
trans-methyl (1S,3R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methylcyclopentane-1-carboxylate has a molecular weight of 256.34 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 134980104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).