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

C24H40O4 — CID 66836214

IUPAC[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/2C12H20O2/c2*1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h2*9-10H,5-7H2,1-4H3/t2*9-,10+,12+/m00/s1
InChIKeyDYTSXYJULYDSMX-KBYSGDIRSA-N
MW392.58 g/mol
LogP5.53
Rot. Bonds2

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

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate (PubChem CID 66836214) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate.

Molecular Properties

Compound Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
PubChem CID66836214
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/2C12H20O2/c2*1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h2*9-10H,5-7H2,1-4H3/t2*9-,10+,12+/m00/s1
InChIKeyDYTSXYJULYDSMX-KBYSGDIRSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate?
The IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate (CID 66836214) is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate.
What is the SMILES notation for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate?
The canonical SMILES for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate is CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate?
The InChIKey is DYTSXYJULYDSMX-KBYSGDIRSA-N. The full InChI is InChI=1S/2C12H20O2/c2*1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h2*9-10H,5-7H2,1-4H3/t2*9-,10+,12+/m00/s1.
What are the key properties of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate?
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate has a molecular weight of 392.58 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate is sourced from PubChem (CID 66836214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).