[(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undecanyl] acetate

C17H28O2 — CID 162623257

IUPAC[(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undecanyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H]3CC[C@@]1(C)[C@]3(C)CCCC2(C)C
InChIInChI=1S/C17H28O2/c1-11(18)19-14-13-12-7-10-17(14,5)16(12,4)9-6-8-15(13,2)3/h12-14H,6-10H2,1-5H3/t12-,13-,14+,16+,17+/m0/s1
InChIKeyNVBYJWWRRWURRN-AZGDMVHKSA-N
MW264.41 g/mol
LogP4.18
Rot. Bonds1

About [(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undecanyl] acetate

[(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undecanyl] acetate (PubChem CID 162623257) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is [(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undecanyl] acetate.

Molecular Properties

Compound Name[(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undecanyl] acetate
PubChem CID162623257
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name[(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undecanyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H]3CC[C@@]1(C)[C@]3(C)CCCC2(C)C
InChIInChI=1S/C17H28O2/c1-11(18)19-14-13-12-7-10-17(14,5)16(12,4)9-6-8-15(13,2)3/h12-14H,6-10H2,1-5H3/t12-,13-,14+,16+,17+/m0/s1
InChIKeyNVBYJWWRRWURRN-AZGDMVHKSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undecanyl] acetate?
The IUPAC name of [(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undecanyl] acetate (CID 162623257) is [(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undecanyl] acetate.
What is the SMILES notation for [(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undecanyl] acetate?
The canonical SMILES for [(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undecanyl] acetate is CC(=O)O[C@@H]1[C@@H]2[C@@H]3CC[C@@]1(C)[C@]3(C)CCCC2(C)C.
What is the InChIKey of [(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undecanyl] acetate?
The InChIKey is NVBYJWWRRWURRN-AZGDMVHKSA-N. The full InChI is InChI=1S/C17H28O2/c1-11(18)19-14-13-12-7-10-17(14,5)16(12,4)9-6-8-15(13,2)3/h12-14H,6-10H2,1-5H3/t12-,13-,14+,16+,17+/m0/s1.
What are the key properties of [(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undecanyl] acetate?
[(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undecanyl] acetate has a molecular weight of 264.41 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undecanyl] acetate is sourced from PubChem (CID 162623257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).