trans-methyl (1R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate

C12H20O4 — CID 14014235

IUPACtrans-methyl (1R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]([C@H]2COC(C)(C)O2)C1(C)C
InChIInChI=1S/C12H20O4/c1-11(2)8(9(11)10(13)14-5)7-6-15-12(3,4)16-7/h7-9H,6H2,1-5H3/t7-,8+,9+/m1/s1
InChIKeyQOWIDBHNVLRAAJ-VGMNWLOBSA-N
MW228.29 g/mol
LogP1.58
Rot. Bonds2

About trans-methyl (1R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate

trans-methyl (1R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 14014235) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is trans-methyl (1R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID14014235
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nametrans-methyl (1R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]([C@H]2COC(C)(C)O2)C1(C)C
InChIInChI=1S/C12H20O4/c1-11(2)8(9(11)10(13)14-5)7-6-15-12(3,4)16-7/h7-9H,6H2,1-5H3/t7-,8+,9+/m1/s1
InChIKeyQOWIDBHNVLRAAJ-VGMNWLOBSA-N
XLogP1.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate (CID 14014235) is trans-methyl (1R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)[C@@H]1[C@H]([C@H]2COC(C)(C)O2)C1(C)C.
What is the InChIKey of trans-methyl (1R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is QOWIDBHNVLRAAJ-VGMNWLOBSA-N. The full InChI is InChI=1S/C12H20O4/c1-11(2)8(9(11)10(13)14-5)7-6-15-12(3,4)16-7/h7-9H,6H2,1-5H3/t7-,8+,9+/m1/s1.
What are the key properties of trans-methyl (1R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-methyl (1R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 14014235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).