[(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate

C13H22O2 — CID 7054470

IUPAC[(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C13H22O2/c1-9(14)15-8-10-7-13(4)6-5-11(10)12(13,2)3/h10-11H,5-8H2,1-4H3/t10-,11-,13-/m1/s1
InChIKeyUVEROIXBUXNNQW-NQBHXWOUSA-N
MW210.32 g/mol
LogP3.01
Rot. Bonds2

About [(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate

[(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate (PubChem CID 7054470) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate
PubChem CID7054470
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C13H22O2/c1-9(14)15-8-10-7-13(4)6-5-11(10)12(13,2)3/h10-11H,5-8H2,1-4H3/t10-,11-,13-/m1/s1
InChIKeyUVEROIXBUXNNQW-NQBHXWOUSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 99646802
[(1S,2S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanol
CID 18389944
[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl acetate
CID 134129812
[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate
CID 20578019
(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate
CID 59503155
cyclopropylmethyl acetate
CID 538333
[(Z)-1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethylideneamino]urea
CID 11897566
(6-ethyl-2,2-dimethylcyclohexyl)methyl acetate
CID 70464202
[(1R,2S)-2-hydroxycyclopentyl]methyl acetate
CID 10986511
[(1S,2S)-2-ethylcyclopentyl]methyl acetate
CID 91697713
N-[1-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethylidene]hydroxylamine
CID 2750895
[(Z)-1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylideneamino]urea
CID 11897562

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate?
The IUPAC name of [(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate (CID 7054470) is [(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate.
What is the SMILES notation for [(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate?
The canonical SMILES for [(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate is CC(=O)OC[C@H]1C[C@@]2(C)CC[C@H]1C2(C)C.
What is the InChIKey of [(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate?
The InChIKey is UVEROIXBUXNNQW-NQBHXWOUSA-N. The full InChI is InChI=1S/C13H22O2/c1-9(14)15-8-10-7-13(4)6-5-11(10)12(13,2)3/h10-11H,5-8H2,1-4H3/t10-,11-,13-/m1/s1.
What are the key properties of [(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate?
[(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate has a molecular weight of 210.32 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate is sourced from PubChem (CID 7054470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).