[(1R,3aR,7aS)-3a,7a-dimethyl-5-oxo-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-1-yl] 2,2-dimethylpropanoate

C18H26O3 — CID 11358253

IUPAC[(1R,3aR,7aS)-3a,7a-dimethyl-5-oxo-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)CC3C[C@]12C
InChIInChI=1S/C18H26O3/c1-16(2,3)15(20)21-14-6-7-17(4)13-9-12(19)8-11(13)10-18(14,17)5/h9,11,14H,6-8,10H2,1-5H3/t11?,14-,17-,18-/m1/s1
InChIKeySZTLYSVGUWFMHA-PALYBEMISA-N
MW290.40 g/mol
LogP3.67
Rot. Bonds1

About [(1R,3aR,7aS)-3a,7a-dimethyl-5-oxo-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-1-yl] 2,2-dimethylpropanoate

[(1R,3aR,7aS)-3a,7a-dimethyl-5-oxo-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-1-yl] 2,2-dimethylpropanoate (PubChem CID 11358253) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is [(1R,3aR,7aS)-3a,7a-dimethyl-5-oxo-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,3aR,7aS)-3a,7a-dimethyl-5-oxo-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-1-yl] 2,2-dimethylpropanoate
PubChem CID11358253
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name[(1R,3aR,7aS)-3a,7a-dimethyl-5-oxo-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)CC3C[C@]12C
InChIInChI=1S/C18H26O3/c1-16(2,3)15(20)21-14-6-7-17(4)13-9-12(19)8-11(13)10-18(14,17)5/h9,11,14H,6-8,10H2,1-5H3/t11?,14-,17-,18-/m1/s1
InChIKeySZTLYSVGUWFMHA-PALYBEMISA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,3aR,7aS)-3a,7a-dimethyl-5-oxo-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-1-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

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8-Acetoxy-4-acoren-3-one
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2-Acetoxyacorenone
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methyl (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate
CID 11973316
methyl (1R,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
CID 15479093
[(1R,2R,4R,5S,6S,7R)-2,8-dimethyl-10-oxo-5-propan-2-yl-4-tricyclo[5.3.0.02,6]dec-8-enyl] acetate
CID 21593836
(4S,6S,7S,9Z,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione
CID 102306506
(4S,6R,7S,9Z,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione
CID 135025381
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate
CID 15906465
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate
CID 15906467
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate
CID 21668639
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbut-2-enoate
CID 21668640

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,7aS)-3a,7a-dimethyl-5-oxo-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,3aR,7aS)-3a,7a-dimethyl-5-oxo-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-1-yl] 2,2-dimethylpropanoate (CID 11358253) is [(1R,3aR,7aS)-3a,7a-dimethyl-5-oxo-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,3aR,7aS)-3a,7a-dimethyl-5-oxo-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,3aR,7aS)-3a,7a-dimethyl-5-oxo-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)CC3C[C@]12C.
What is the InChIKey of [(1R,3aR,7aS)-3a,7a-dimethyl-5-oxo-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-1-yl] 2,2-dimethylpropanoate?
The InChIKey is SZTLYSVGUWFMHA-PALYBEMISA-N. The full InChI is InChI=1S/C18H26O3/c1-16(2,3)15(20)21-14-6-7-17(4)13-9-12(19)8-11(13)10-18(14,17)5/h9,11,14H,6-8,10H2,1-5H3/t11?,14-,17-,18-/m1/s1.
What are the key properties of [(1R,3aR,7aS)-3a,7a-dimethyl-5-oxo-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-1-yl] 2,2-dimethylpropanoate?
[(1R,3aR,7aS)-3a,7a-dimethyl-5-oxo-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-1-yl] 2,2-dimethylpropanoate has a molecular weight of 290.40 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,7aS)-3a,7a-dimethyl-5-oxo-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11358253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).