trans-methyl (1S,4R)-3,3-dimethoxy-1,4-dimethylcyclopentane-1-carboxylate

C11H20O4 — CID 99995879

IUPACtrans-methyl (1S,4R)-3,3-dimethoxy-1,4-dimethylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H](C)C(OC)(OC)C1
InChIInChI=1S/C11H20O4/c1-8-6-10(2,9(12)13-3)7-11(8,14-4)15-5/h8H,6-7H2,1-5H3/t8-,10+/m1/s1
InChIKeyLCHHFKPTCILQLP-SCZZXKLOSA-N
MW216.28 g/mol
LogP1.58
Rot. Bonds3

About trans-methyl (1S,4R)-3,3-dimethoxy-1,4-dimethylcyclopentane-1-carboxylate

trans-methyl (1S,4R)-3,3-dimethoxy-1,4-dimethylcyclopentane-1-carboxylate (PubChem CID 99995879) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is trans-methyl (1S,4R)-3,3-dimethoxy-1,4-dimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,4R)-3,3-dimethoxy-1,4-dimethylcyclopentane-1-carboxylate
PubChem CID99995879
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nametrans-methyl (1S,4R)-3,3-dimethoxy-1,4-dimethylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H](C)C(OC)(OC)C1
InChIInChI=1S/C11H20O4/c1-8-6-10(2,9(12)13-3)7-11(8,14-4)15-5/h8H,6-7H2,1-5H3/t8-,10+/m1/s1
InChIKeyLCHHFKPTCILQLP-SCZZXKLOSA-N
XLogP1.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

trans-methoxymethyl (3R,4R)-3-(dimethoxymethyl)-4-(methoxymethoxy)cyclopentane-1-carboxylate
CID 13321597
Methyl 3,3-dimethoxycyclopentanecarboxylate
CID 12347356
Methoxymethyl 3-(dimethoxymethyl)-4-(methoxymethoxy)cyclopentane-1-carboxylate
CID 13321596
Methyl 2,2-dimethoxy-4-(methylperoxymethyl)cyclopentane-1-carboxylate
CID 18738798
Dimethyl 4,4-dimethoxycyclopentane-1,3-dicarboxylate
CID 22467065
Methyl 1-isopropyl-3,3-dimethoxycyclopentane-1-carboxylate
CID 23533666
Methyl 3,3-dimethoxy-4-methylcyclopentane-1-carboxylate
CID 23533670
Tert-butyl 3,3-dimethoxycyclopentanecarboxylate
CID 58784445
Tert-butyl 1-isopropyl-3,3-dimethoxycyclopentanecarboxylate
CID 58987981
3,3-Dimethoxy-1-methylcyclopentane-1-carboxylic acid
CID 59888740
Tert-butyl 3,3-dimethoxy-1-methylcyclopentane-1-carboxylate
CID 59888741
Methyl 3,3-dimethoxy-1-methylcyclopentane-1-carboxylate
CID 59888743

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,4R)-3,3-dimethoxy-1,4-dimethylcyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,4R)-3,3-dimethoxy-1,4-dimethylcyclopentane-1-carboxylate (CID 99995879) is trans-methyl (1S,4R)-3,3-dimethoxy-1,4-dimethylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,4R)-3,3-dimethoxy-1,4-dimethylcyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,4R)-3,3-dimethoxy-1,4-dimethylcyclopentane-1-carboxylate is COC(=O)[C@@]1(C)C[C@@H](C)C(OC)(OC)C1.
What is the InChIKey of trans-methyl (1S,4R)-3,3-dimethoxy-1,4-dimethylcyclopentane-1-carboxylate?
The InChIKey is LCHHFKPTCILQLP-SCZZXKLOSA-N. The full InChI is InChI=1S/C11H20O4/c1-8-6-10(2,9(12)13-3)7-11(8,14-4)15-5/h8H,6-7H2,1-5H3/t8-,10+/m1/s1.
What are the key properties of trans-methyl (1S,4R)-3,3-dimethoxy-1,4-dimethylcyclopentane-1-carboxylate?
trans-methyl (1S,4R)-3,3-dimethoxy-1,4-dimethylcyclopentane-1-carboxylate has a molecular weight of 216.28 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,4R)-3,3-dimethoxy-1,4-dimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 99995879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).