trans-methyl (1S,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate

C10H18O4 — CID 70262373

IUPACtrans-methyl (1S,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C(OC)OC)C1(C)C
InChIInChI=1S/C10H18O4/c1-10(2)6(8(11)12-3)7(10)9(13-4)14-5/h6-7,9H,1-5H3/t6-,7-/m1/s1
InChIKeyAOLAMWZAGOXVJB-RNFRBKRXSA-N
MW202.25 g/mol
LogP1.05
Rot. Bonds4

About trans-methyl (1S,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-methyl (1S,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 70262373) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID70262373
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Nametrans-methyl (1S,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C(OC)OC)C1(C)C
InChIInChI=1S/C10H18O4/c1-10(2)6(8(11)12-3)7(10)9(13-4)14-5/h6-7,9H,1-5H3/t6-,7-/m1/s1
InChIKeyAOLAMWZAGOXVJB-RNFRBKRXSA-N
XLogP1.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.05
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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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 70262373) is trans-methyl (1S,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)[C@H]1[C@H](C(OC)OC)C1(C)C.
What is the InChIKey of trans-methyl (1S,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is AOLAMWZAGOXVJB-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H18O4/c1-10(2)6(8(11)12-3)7(10)9(13-4)14-5/h6-7,9H,1-5H3/t6-,7-/m1/s1.
What are the key properties of trans-methyl (1S,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-methyl (1S,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 202.25 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 70262373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).