methyl 3-[(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]propanoate

C14H22O4 — CID 11128866

IUPACmethyl 3-[(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]propanoate
SMILESCOC(=O)CC[C@@H]1C[C@@H]2C[C@H]1[C@H]1OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H22O4/c1-14(2)17-12-9-6-8(4-5-11(15)16-3)10(7-9)13(12)18-14/h8-10,12-13H,4-7H2,1-3H3/t8-,9-,10-,12+,13-/m1/s1
InChIKeyWZANLEODIABPPD-HQPVMZNJSA-N
MW254.33 g/mol
LogP2.12
Rot. Bonds3

About methyl 3-[(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]propanoate

methyl 3-[(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]propanoate (PubChem CID 11128866) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 3-[(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]propanoate
PubChem CID11128866
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl 3-[(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]propanoate
SMILESCOC(=O)CC[C@@H]1C[C@@H]2C[C@H]1[C@H]1OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H22O4/c1-14(2)17-12-9-6-8(4-5-11(15)16-3)10(7-9)13(12)18-14/h8-10,12-13H,4-7H2,1-3H3/t8-,9-,10-,12+,13-/m1/s1
InChIKeyWZANLEODIABPPD-HQPVMZNJSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]propanoate with MolForge

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Related Compounds

ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20525052
methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 86585297
methyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 25265902
[(1S,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-yl] butanoate
CID 23256437
methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 11367388
methyl 3-[(1R,2R)-2-butylcyclopropyl]propanoate
CID 13203150
methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate
CID 85404971
methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate
CID 10938183
methyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 11253244
methyl 3-[(2S,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl]propanoate
CID 140536419
methyl 3-[(1R,2R,3S,6R,7S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]propanoate
CID 12706792
methyl 3-(2-aminocyclopentyl)propanoate
CID 105434759

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]propanoate?
The IUPAC name of methyl 3-[(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]propanoate (CID 11128866) is methyl 3-[(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]propanoate?
The canonical SMILES for methyl 3-[(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]propanoate is COC(=O)CC[C@@H]1C[C@@H]2C[C@H]1[C@H]1OC(C)(C)O[C@@H]21.
What is the InChIKey of methyl 3-[(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]propanoate?
The InChIKey is WZANLEODIABPPD-HQPVMZNJSA-N. The full InChI is InChI=1S/C14H22O4/c1-14(2)17-12-9-6-8(4-5-11(15)16-3)10(7-9)13(12)18-14/h8-10,12-13H,4-7H2,1-3H3/t8-,9-,10-,12+,13-/m1/s1.
What are the key properties of methyl 3-[(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]propanoate?
methyl 3-[(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]propanoate has a molecular weight of 254.33 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]propanoate is sourced from PubChem (CID 11128866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).