methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate

C10H16O4 — CID 23270331

IUPACmethyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2O[C@]1(C)OC2(C)C
InChIInChI=1S/C10H16O4/c1-9(2)7-5-6(8(11)12-4)10(3,13-7)14-9/h6-7H,5H2,1-4H3/t6-,7-,10-/m1/s1
InChIKeyLAFVCQVWJORBKW-BRDIYROLSA-N
MW200.23 g/mol
LogP1.09
Rot. Bonds1

About methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate

methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate (PubChem CID 23270331) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate
PubChem CID23270331
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2O[C@]1(C)OC2(C)C
InChIInChI=1S/C10H16O4/c1-9(2)7-5-6(8(11)12-4)10(3,13-7)14-9/h6-7H,5H2,1-4H3/t6-,7-,10-/m1/s1
InChIKeyLAFVCQVWJORBKW-BRDIYROLSA-N
XLogP1.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,4R,6S)-1,3,3,4-tetramethyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 15226289
methyl 2,2,6,6-tetramethyl-5-oxooxane-3-carboxylate
CID 141382911
methyl 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 91990324
methyl 6-(3-hydroxypentan-3-yl)-2,2,6-trimethyloxane-3-carboxylate
CID 2750558
trans-methyl (1S,2S)-2-ethenyl-2-methylcyclopropane-1-carboxylate
CID 10909650
methyl 2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate
CID 71399973
methyl 2-methyl-2-trimethylsilyloxycyclopropane-1-carboxylate
CID 12951415
trans-methyl (1R,3R)-3-formyl-2,2-dimethylcyclobutane-1-carboxylate
CID 130892217
cis-methyl (1R,2S)-2-(1-fluoroethenyl)-2-methylcyclopropane-1-carboxylate
CID 11435080
dimethyl (6S,10S)-1,4-dioxaspiro[4.5]decane-6,10-dicarboxylate
CID 139085135
methyl (1R,2R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10704362
dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 5081715

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate?
The IUPAC name of methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate (CID 23270331) is methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate.
What is the SMILES notation for methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate?
The canonical SMILES for methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate is COC(=O)[C@H]1C[C@H]2O[C@]1(C)OC2(C)C.
What is the InChIKey of methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate?
The InChIKey is LAFVCQVWJORBKW-BRDIYROLSA-N. The full InChI is InChI=1S/C10H16O4/c1-9(2)7-5-6(8(11)12-4)10(3,13-7)14-9/h6-7H,5H2,1-4H3/t6-,7-,10-/m1/s1.
What are the key properties of methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate?
methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate has a molecular weight of 200.23 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate is sourced from PubChem (CID 23270331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).