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

C9H14O2 — CID 12594113

IUPAC[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C9H14O2/c1-6(10)11-9-5-7-2-3-8(9)4-7/h7-9H,2-5H2,1H3/t7-,8+,9+/m0/s1
InChIKeyYXNICIBZSREEPY-DJLDLDEBSA-N
MW154.21 g/mol
LogP1.74
Rot. Bonds1

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

[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] acetate (PubChem CID 12594113) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] acetate
PubChem CID12594113
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C9H14O2/c1-6(10)11-9-5-7-2-3-8(9)4-7/h7-9H,2-5H2,1H3/t7-,8+,9+/m0/s1
InChIKeyYXNICIBZSREEPY-DJLDLDEBSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Bornyl acetate, (-)-
CID 93009
Isobornyl acetate
CID 637531
Acetic acid 1,7,7-trimethyl-bicyclo(2.2.1)hept-2-yl ester
CID 6448
Exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate
CID 6950273
Norbornyl acetate
CID 101199
(1S,2R,4S)-(-)-Bornyl acetate
CID 442460
(+)-Borneol acetate
CID 6950274
(1R,2S,4R)-(+)-Bornyl acetate
CID 443131
L-born-2-yl acetate
CID 131752808
Bornyl acetate
CID 12097317
Npc126240
CID 44630108
Exo-2-norbornyl formate
CID 300806

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] acetate?
The IUPAC name of [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] acetate (CID 12594113) is [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] acetate.
What is the SMILES notation for [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] acetate?
The canonical SMILES for [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] acetate is CC(=O)O[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] acetate?
The InChIKey is YXNICIBZSREEPY-DJLDLDEBSA-N. The full InChI is InChI=1S/C9H14O2/c1-6(10)11-9-5-7-2-3-8(9)4-7/h7-9H,2-5H2,1H3/t7-,8+,9+/m0/s1.
What are the key properties of [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] acetate?
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] acetate has a molecular weight of 154.21 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] acetate is sourced from PubChem (CID 12594113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).