[(1S,2R,5R,7R,8R,9S)-8-acetyloxy-2,6,6,9-tetramethyl-5-tricyclo[5.4.0.02,9]undecanyl] acetate

C19H30O4 — CID 162623218

IUPAC[(1S,2R,5R,7R,8R,9S)-8-acetyloxy-2,6,6,9-tetramethyl-5-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)CC[C@@H](OC(C)=O)C2(C)C
InChIInChI=1S/C19H30O4/c1-11(20)22-14-8-10-18(5)13-7-9-19(18,6)16(23-12(2)21)15(13)17(14,3)4/h13-16H,7-10H2,1-6H3/t13-,14+,15-,16+,18+,19+/m0/s1
InChIKeyICOYRZKVRTXJDJ-DNEVWPOVSA-N
MW322.45 g/mol
LogP3.72
Rot. Bonds2

About [(1S,2R,5R,7R,8R,9S)-8-acetyloxy-2,6,6,9-tetramethyl-5-tricyclo[5.4.0.02,9]undecanyl] acetate

[(1S,2R,5R,7R,8R,9S)-8-acetyloxy-2,6,6,9-tetramethyl-5-tricyclo[5.4.0.02,9]undecanyl] acetate (PubChem CID 162623218) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is [(1S,2R,5R,7R,8R,9S)-8-acetyloxy-2,6,6,9-tetramethyl-5-tricyclo[5.4.0.02,9]undecanyl] acetate.

Molecular Properties

Compound Name[(1S,2R,5R,7R,8R,9S)-8-acetyloxy-2,6,6,9-tetramethyl-5-tricyclo[5.4.0.02,9]undecanyl] acetate
PubChem CID162623218
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name[(1S,2R,5R,7R,8R,9S)-8-acetyloxy-2,6,6,9-tetramethyl-5-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)CC[C@@H](OC(C)=O)C2(C)C
InChIInChI=1S/C19H30O4/c1-11(20)22-14-8-10-18(5)13-7-9-19(18,6)16(23-12(2)21)15(13)17(14,3)4/h13-16H,7-10H2,1-6H3/t13-,14+,15-,16+,18+,19+/m0/s1
InChIKeyICOYRZKVRTXJDJ-DNEVWPOVSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,2R,5R,7R,8R,9S)-8-acetyloxy-2,6,6,9-tetramethyl-5-tricyclo[5.4.0.02,9]undecanyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,7R,8R,9S)-8-acetyloxy-2,6,6,9-tetramethyl-5-tricyclo[5.4.0.02,9]undecanyl] acetate?
The IUPAC name of [(1S,2R,5R,7R,8R,9S)-8-acetyloxy-2,6,6,9-tetramethyl-5-tricyclo[5.4.0.02,9]undecanyl] acetate (CID 162623218) is [(1S,2R,5R,7R,8R,9S)-8-acetyloxy-2,6,6,9-tetramethyl-5-tricyclo[5.4.0.02,9]undecanyl] acetate.
What is the SMILES notation for [(1S,2R,5R,7R,8R,9S)-8-acetyloxy-2,6,6,9-tetramethyl-5-tricyclo[5.4.0.02,9]undecanyl] acetate?
The canonical SMILES for [(1S,2R,5R,7R,8R,9S)-8-acetyloxy-2,6,6,9-tetramethyl-5-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)CC[C@@H](OC(C)=O)C2(C)C.
What is the InChIKey of [(1S,2R,5R,7R,8R,9S)-8-acetyloxy-2,6,6,9-tetramethyl-5-tricyclo[5.4.0.02,9]undecanyl] acetate?
The InChIKey is ICOYRZKVRTXJDJ-DNEVWPOVSA-N. The full InChI is InChI=1S/C19H30O4/c1-11(20)22-14-8-10-18(5)13-7-9-19(18,6)16(23-12(2)21)15(13)17(14,3)4/h13-16H,7-10H2,1-6H3/t13-,14+,15-,16+,18+,19+/m0/s1.
What are the key properties of [(1S,2R,5R,7R,8R,9S)-8-acetyloxy-2,6,6,9-tetramethyl-5-tricyclo[5.4.0.02,9]undecanyl] acetate?
[(1S,2R,5R,7R,8R,9S)-8-acetyloxy-2,6,6,9-tetramethyl-5-tricyclo[5.4.0.02,9]undecanyl] acetate has a molecular weight of 322.45 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,7R,8R,9S)-8-acetyloxy-2,6,6,9-tetramethyl-5-tricyclo[5.4.0.02,9]undecanyl] acetate is sourced from PubChem (CID 162623218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).