[(1R,3S,7R,8R,9R)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate

C16H22O3 — CID 71524428

IUPAC[(1R,3S,7R,8R,9R)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@H](CC1(C)C)C1C3C(=O)C[C@]2(C)[C@H]31
InChIInChI=1S/C16H22O3/c1-7(17)19-14-12-8(5-15(14,2)3)10-11-9(18)6-16(12,4)13(10)11/h8,10-14H,5-6H2,1-4H3/t8-,10?,11?,12+,13+,14-,16+/m1/s1
InChIKeyGNMSLIMGQFPJDQ-AZGZCVNWSA-N
MW262.35 g/mol
LogP2.44
Rot. Bonds1

About [(1R,3S,7R,8R,9R)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate

[(1R,3S,7R,8R,9R)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate (PubChem CID 71524428) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is [(1R,3S,7R,8R,9R)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate.

Molecular Properties

Compound Name[(1R,3S,7R,8R,9R)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate
PubChem CID71524428
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name[(1R,3S,7R,8R,9R)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@H](CC1(C)C)C1C3C(=O)C[C@]2(C)[C@H]31
InChIInChI=1S/C16H22O3/c1-7(17)19-14-12-8(5-15(14,2)3)10-11-9(18)6-16(12,4)13(10)11/h8,10-14H,5-6H2,1-4H3/t8-,10?,11?,12+,13+,14-,16+/m1/s1
InChIKeyGNMSLIMGQFPJDQ-AZGZCVNWSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,7R,8R,9R)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate?
The IUPAC name of [(1R,3S,7R,8R,9R)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate (CID 71524428) is [(1R,3S,7R,8R,9R)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate.
What is the SMILES notation for [(1R,3S,7R,8R,9R)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate?
The canonical SMILES for [(1R,3S,7R,8R,9R)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate is CC(=O)O[C@@H]1[C@@H]2[C@H](CC1(C)C)C1C3C(=O)C[C@]2(C)[C@H]31.
What is the InChIKey of [(1R,3S,7R,8R,9R)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate?
The InChIKey is GNMSLIMGQFPJDQ-AZGZCVNWSA-N. The full InChI is InChI=1S/C16H22O3/c1-7(17)19-14-12-8(5-15(14,2)3)10-11-9(18)6-16(12,4)13(10)11/h8,10-14H,5-6H2,1-4H3/t8-,10?,11?,12+,13+,14-,16+/m1/s1.
What are the key properties of [(1R,3S,7R,8R,9R)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate?
[(1R,3S,7R,8R,9R)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate has a molecular weight of 262.35 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,7R,8R,9R)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate is sourced from PubChem (CID 71524428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).