[(1R,3S,6R,7R,8R,9R)-6,7,10,10-tetramethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate

C17H24O3 — CID 56590750

IUPAC[(1R,3S,6R,7R,8R,9R)-6,7,10,10-tetramethyl-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@H](C)[C@]2(C)[C@H]31
InChIInChI=1S/C17H24O3/c1-7-14(19)11-10-9-6-16(3,4)15(20-8(2)18)12(9)17(7,5)13(10)11/h7,9-13,15H,6H2,1-5H3/t7-,9+,10?,11?,12-,13-,15+,17-/m0/s1
InChIKeyRAVSBAOSGQATOZ-DPNSSHPDSA-N
MW276.38 g/mol
LogP2.68
Rot. Bonds1

About [(1R,3S,6R,7R,8R,9R)-6,7,10,10-tetramethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate

[(1R,3S,6R,7R,8R,9R)-6,7,10,10-tetramethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate (PubChem CID 56590750) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(1R,3S,6R,7R,8R,9R)-6,7,10,10-tetramethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate.

Molecular Properties

Compound Name[(1R,3S,6R,7R,8R,9R)-6,7,10,10-tetramethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate
PubChem CID56590750
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(1R,3S,6R,7R,8R,9R)-6,7,10,10-tetramethyl-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@H](C)[C@]2(C)[C@H]31
InChIInChI=1S/C17H24O3/c1-7-14(19)11-10-9-6-16(3,4)15(20-8(2)18)12(9)17(7,5)13(10)11/h7,9-13,15H,6H2,1-5H3/t7-,9+,10?,11?,12-,13-,15+,17-/m0/s1
InChIKeyRAVSBAOSGQATOZ-DPNSSHPDSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,3S,6R,7R,8R,9R)-6,7,10,10-tetramethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,6R,7R,8R,9R)-6,7,10,10-tetramethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate?
The IUPAC name of [(1R,3S,6R,7R,8R,9R)-6,7,10,10-tetramethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate (CID 56590750) is [(1R,3S,6R,7R,8R,9R)-6,7,10,10-tetramethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate.
What is the SMILES notation for [(1R,3S,6R,7R,8R,9R)-6,7,10,10-tetramethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate?
The canonical SMILES for [(1R,3S,6R,7R,8R,9R)-6,7,10,10-tetramethyl-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@H](C)[C@]2(C)[C@H]31.
What is the InChIKey of [(1R,3S,6R,7R,8R,9R)-6,7,10,10-tetramethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate?
The InChIKey is RAVSBAOSGQATOZ-DPNSSHPDSA-N. The full InChI is InChI=1S/C17H24O3/c1-7-14(19)11-10-9-6-16(3,4)15(20-8(2)18)12(9)17(7,5)13(10)11/h7,9-13,15H,6H2,1-5H3/t7-,9+,10?,11?,12-,13-,15+,17-/m0/s1.
What are the key properties of [(1R,3S,6R,7R,8R,9R)-6,7,10,10-tetramethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate?
[(1R,3S,6R,7R,8R,9R)-6,7,10,10-tetramethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate has a molecular weight of 276.38 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,6R,7R,8R,9R)-6,7,10,10-tetramethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate is sourced from PubChem (CID 56590750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).