methyl (1S,2R,4S,6R,7R,8S)-1,2,6,7-tetramethyl-3-oxatricyclo[4.3.0.02,4]nonane-8-carboxylate

C14H22O3 — CID 25199168

IUPACmethyl (1S,2R,4S,6R,7R,8S)-1,2,6,7-tetramethyl-3-oxatricyclo[4.3.0.02,4]nonane-8-carboxylate
SMILESCOC(=O)[C@H]1C[C@]2(C)[C@@]3(C)O[C@H]3C[C@]2(C)[C@@H]1C
InChIInChI=1S/C14H22O3/c1-8-9(11(15)16-5)6-13(3)12(8,2)7-10-14(13,4)17-10/h8-10H,6-7H2,1-5H3/t8-,9+,10+,12-,13+,14+/m1/s1
InChIKeyFTOOOWIHRKZZNC-FBINRCKDSA-N
MW238.33 g/mol
LogP2.39
Rot. Bonds1

About methyl (1S,2R,4S,6R,7R,8S)-1,2,6,7-tetramethyl-3-oxatricyclo[4.3.0.02,4]nonane-8-carboxylate

methyl (1S,2R,4S,6R,7R,8S)-1,2,6,7-tetramethyl-3-oxatricyclo[4.3.0.02,4]nonane-8-carboxylate (PubChem CID 25199168) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl (1S,2R,4S,6R,7R,8S)-1,2,6,7-tetramethyl-3-oxatricyclo[4.3.0.02,4]nonane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4S,6R,7R,8S)-1,2,6,7-tetramethyl-3-oxatricyclo[4.3.0.02,4]nonane-8-carboxylate
PubChem CID25199168
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl (1S,2R,4S,6R,7R,8S)-1,2,6,7-tetramethyl-3-oxatricyclo[4.3.0.02,4]nonane-8-carboxylate
SMILESCOC(=O)[C@H]1C[C@]2(C)[C@@]3(C)O[C@H]3C[C@]2(C)[C@@H]1C
InChIInChI=1S/C14H22O3/c1-8-9(11(15)16-5)6-13(3)12(8,2)7-10-14(13,4)17-10/h8-10H,6-7H2,1-5H3/t8-,9+,10+,12-,13+,14+/m1/s1
InChIKeyFTOOOWIHRKZZNC-FBINRCKDSA-N
XLogP2.39
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4S,6R,7R,8S)-1,2,6,7-tetramethyl-3-oxatricyclo[4.3.0.02,4]nonane-8-carboxylate?
The IUPAC name of methyl (1S,2R,4S,6R,7R,8S)-1,2,6,7-tetramethyl-3-oxatricyclo[4.3.0.02,4]nonane-8-carboxylate (CID 25199168) is methyl (1S,2R,4S,6R,7R,8S)-1,2,6,7-tetramethyl-3-oxatricyclo[4.3.0.02,4]nonane-8-carboxylate.
What is the SMILES notation for methyl (1S,2R,4S,6R,7R,8S)-1,2,6,7-tetramethyl-3-oxatricyclo[4.3.0.02,4]nonane-8-carboxylate?
The canonical SMILES for methyl (1S,2R,4S,6R,7R,8S)-1,2,6,7-tetramethyl-3-oxatricyclo[4.3.0.02,4]nonane-8-carboxylate is COC(=O)[C@H]1C[C@]2(C)[C@@]3(C)O[C@H]3C[C@]2(C)[C@@H]1C.
What is the InChIKey of methyl (1S,2R,4S,6R,7R,8S)-1,2,6,7-tetramethyl-3-oxatricyclo[4.3.0.02,4]nonane-8-carboxylate?
The InChIKey is FTOOOWIHRKZZNC-FBINRCKDSA-N. The full InChI is InChI=1S/C14H22O3/c1-8-9(11(15)16-5)6-13(3)12(8,2)7-10-14(13,4)17-10/h8-10H,6-7H2,1-5H3/t8-,9+,10+,12-,13+,14+/m1/s1.
What are the key properties of methyl (1S,2R,4S,6R,7R,8S)-1,2,6,7-tetramethyl-3-oxatricyclo[4.3.0.02,4]nonane-8-carboxylate?
methyl (1S,2R,4S,6R,7R,8S)-1,2,6,7-tetramethyl-3-oxatricyclo[4.3.0.02,4]nonane-8-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4S,6R,7R,8S)-1,2,6,7-tetramethyl-3-oxatricyclo[4.3.0.02,4]nonane-8-carboxylate is sourced from PubChem (CID 25199168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).