[(1S,2S,3S,4S,6R)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]methyl acetate

C10H12O3 — CID 98114276

IUPAC[(1S,2S,3S,4S,6R)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H]2[C@@H]3C[C@@H]1C(=O)[C@H]32
InChIInChI=1S/C10H12O3/c1-4(11)13-3-7-5-2-6-8(7)9(6)10(5)12/h5-9H,2-3H2,1H3/t5-,6-,7+,8-,9+/m0/s1
InChIKeyWOAXKTCKJQSLCB-VRGHQRLXSA-N
MW180.20 g/mol
LogP0.63
Rot. Bonds2

About [(1S,2S,3S,4S,6R)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]methyl acetate

[(1S,2S,3S,4S,6R)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]methyl acetate (PubChem CID 98114276) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is [(1S,2S,3S,4S,6R)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S,3S,4S,6R)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]methyl acetate
PubChem CID98114276
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name[(1S,2S,3S,4S,6R)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H]2[C@@H]3C[C@@H]1C(=O)[C@H]32
InChIInChI=1S/C10H12O3/c1-4(11)13-3-7-5-2-6-8(7)9(6)10(5)12/h5-9H,2-3H2,1H3/t5-,6-,7+,8-,9+/m0/s1
InChIKeyWOAXKTCKJQSLCB-VRGHQRLXSA-N
XLogP0.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2R,3R,4R,6R)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]methyl acetate
CID 125032825
[(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate
CID 100895939
methyl [(3R,4S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl] carbonate
CID 87957409
(1S,2R,3R,4S,6S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
CID 99722561
(2S,3S,4S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
CID 11073601
hexacyclo[6.4.0.02,11.03,7.05,9.010,12]dodecan-4-one
CID 130029183
[(3aS,5R,7aR)-6-hydroxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate
CID 134930643
[(17R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate
CID 90482729
[(3aR,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
CID 14184165
[(3aR,4R,5R,6aS)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
CID 11184409
[(1S,2R,4R)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate
CID 98078289
[(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate
CID 67885029

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4S,6R)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]methyl acetate?
The IUPAC name of [(1S,2S,3S,4S,6R)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]methyl acetate (CID 98114276) is [(1S,2S,3S,4S,6R)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]methyl acetate.
What is the SMILES notation for [(1S,2S,3S,4S,6R)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]methyl acetate?
The canonical SMILES for [(1S,2S,3S,4S,6R)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]methyl acetate is CC(=O)OC[C@H]1[C@@H]2[C@@H]3C[C@@H]1C(=O)[C@H]32.
What is the InChIKey of [(1S,2S,3S,4S,6R)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]methyl acetate?
The InChIKey is WOAXKTCKJQSLCB-VRGHQRLXSA-N. The full InChI is InChI=1S/C10H12O3/c1-4(11)13-3-7-5-2-6-8(7)9(6)10(5)12/h5-9H,2-3H2,1H3/t5-,6-,7+,8-,9+/m0/s1.
What are the key properties of [(1S,2S,3S,4S,6R)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]methyl acetate?
[(1S,2S,3S,4S,6R)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]methyl acetate has a molecular weight of 180.20 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4S,6R)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]methyl acetate is sourced from PubChem (CID 98114276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).