trans-methyl (1R,2S)-2-ethyl-2-[(5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate

C15H26O5 — CID 167191440

IUPACtrans-methyl (1R,2S)-2-ethyl-2-[(5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate
SMILESCC[C@]1(C2OC(C)(C)O[C@@H]2COC)CC[C@H]1C(=O)OC
InChIInChI=1S/C15H26O5/c1-6-15(8-7-10(15)13(16)18-5)12-11(9-17-4)19-14(2,3)20-12/h10-12H,6-9H2,1-5H3/t10-,11+,12?,15-/m0/s1
InChIKeySSYPBKGUNPPMIO-BTQFLJHSSA-N
MW286.37 g/mol
LogP2.13
Rot. Bonds5

About trans-methyl (1R,2S)-2-ethyl-2-[(5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate

trans-methyl (1R,2S)-2-ethyl-2-[(5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate (PubChem CID 167191440) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is trans-methyl (1R,2S)-2-ethyl-2-[(5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-2-ethyl-2-[(5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate
PubChem CID167191440
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Nametrans-methyl (1R,2S)-2-ethyl-2-[(5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate
SMILESCC[C@]1(C2OC(C)(C)O[C@@H]2COC)CC[C@H]1C(=O)OC
InChIInChI=1S/C15H26O5/c1-6-15(8-7-10(15)13(16)18-5)12-11(9-17-4)19-14(2,3)20-12/h10-12H,6-9H2,1-5H3/t10-,11+,12?,15-/m0/s1
InChIKeySSYPBKGUNPPMIO-BTQFLJHSSA-N
XLogP2.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-2-ethyl-2-[(5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-2-ethyl-2-[(5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate (CID 167191440) is trans-methyl (1R,2S)-2-ethyl-2-[(5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-2-ethyl-2-[(5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-2-ethyl-2-[(5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate is CC[C@]1(C2OC(C)(C)O[C@@H]2COC)CC[C@H]1C(=O)OC.
What is the InChIKey of trans-methyl (1R,2S)-2-ethyl-2-[(5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate?
The InChIKey is SSYPBKGUNPPMIO-BTQFLJHSSA-N. The full InChI is InChI=1S/C15H26O5/c1-6-15(8-7-10(15)13(16)18-5)12-11(9-17-4)19-14(2,3)20-12/h10-12H,6-9H2,1-5H3/t10-,11+,12?,15-/m0/s1.
What are the key properties of trans-methyl (1R,2S)-2-ethyl-2-[(5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate?
trans-methyl (1R,2S)-2-ethyl-2-[(5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-2-ethyl-2-[(5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 167191440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).