methyl 2-[(1R,3S,6S)-3-tricyclo[2.2.1.02,6]heptanyl]acetate

C10H14O2 — CID 131860871

IUPACmethyl 2-[(1R,3S,6S)-3-tricyclo[2.2.1.02,6]heptanyl]acetate
SMILESCOC(=O)C[C@H]1C2C[C@@H]3C1[C@@H]3C2
InChIInChI=1S/C10H14O2/c1-12-9(11)4-6-5-2-7-8(3-5)10(6)7/h5-8,10H,2-4H2,1H3/t5?,6-,7-,8+,10?/m0/s1
InChIKeyWCGDMMTVCOTIBT-PNKGBSEUSA-N
MW166.22 g/mol
LogP1.45
Rot. Bonds2

About methyl 2-[(1R,3S,6S)-3-tricyclo[2.2.1.02,6]heptanyl]acetate

methyl 2-[(1R,3S,6S)-3-tricyclo[2.2.1.02,6]heptanyl]acetate (PubChem CID 131860871) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is methyl 2-[(1R,3S,6S)-3-tricyclo[2.2.1.02,6]heptanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3S,6S)-3-tricyclo[2.2.1.02,6]heptanyl]acetate
PubChem CID131860871
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Namemethyl 2-[(1R,3S,6S)-3-tricyclo[2.2.1.02,6]heptanyl]acetate
SMILESCOC(=O)C[C@H]1C2C[C@@H]3C1[C@@H]3C2
InChIInChI=1S/C10H14O2/c1-12-9(11)4-6-5-2-7-8(3-5)10(6)7/h5-8,10H,2-4H2,1H3/t5?,6-,7-,8+,10?/m0/s1
InChIKeyWCGDMMTVCOTIBT-PNKGBSEUSA-N
XLogP1.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[6-(2-methoxy-2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetate
CID 13424932
methyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate
CID 10986655
methyl 2-[(2S,4S)-4-(2-methoxy-2-oxoethyl)thietan-2-yl]acetate
CID 70342297
methyl 2-[(1R,2R,3R,5S)-2-fluoro-3,5-dihydroxycyclopentyl]acetate
CID 90274160
methyl 2-(3-amino-2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 89197309
3-tricyclo[2.2.1.02,6]heptanyl butanoate
CID 45098565
methyl 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)acetate
CID 175435501
methyl 2-(2,2-difluorocyclopropyl)acetate
CID 146229342
methyl (1R,2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 11390807
methyl 2-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)acetate
CID 89283732
cis-methyl (1R,2S)-2-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylate
CID 91746697
trans-methyl (1S,2S)-2-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylate
CID 91746696

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3S,6S)-3-tricyclo[2.2.1.02,6]heptanyl]acetate?
The IUPAC name of methyl 2-[(1R,3S,6S)-3-tricyclo[2.2.1.02,6]heptanyl]acetate (CID 131860871) is methyl 2-[(1R,3S,6S)-3-tricyclo[2.2.1.02,6]heptanyl]acetate.
What is the SMILES notation for methyl 2-[(1R,3S,6S)-3-tricyclo[2.2.1.02,6]heptanyl]acetate?
The canonical SMILES for methyl 2-[(1R,3S,6S)-3-tricyclo[2.2.1.02,6]heptanyl]acetate is COC(=O)C[C@H]1C2C[C@@H]3C1[C@@H]3C2.
What is the InChIKey of methyl 2-[(1R,3S,6S)-3-tricyclo[2.2.1.02,6]heptanyl]acetate?
The InChIKey is WCGDMMTVCOTIBT-PNKGBSEUSA-N. The full InChI is InChI=1S/C10H14O2/c1-12-9(11)4-6-5-2-7-8(3-5)10(6)7/h5-8,10H,2-4H2,1H3/t5?,6-,7-,8+,10?/m0/s1.
What are the key properties of methyl 2-[(1R,3S,6S)-3-tricyclo[2.2.1.02,6]heptanyl]acetate?
methyl 2-[(1R,3S,6S)-3-tricyclo[2.2.1.02,6]heptanyl]acetate has a molecular weight of 166.22 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3S,6S)-3-tricyclo[2.2.1.02,6]heptanyl]acetate is sourced from PubChem (CID 131860871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).