[(3R,3aR,3bR,4R,6aS)-3,3a,5,5-tetramethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-4-yl] acetate

C17H24O3 — CID 102204172

IUPAC[(3R,3aR,3bR,4R,6aS)-3,3a,5,5-tetramethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H](CC3=CC(=O)[C@H](C)[C@]32C)CC1(C)C
InChIInChI=1S/C17H24O3/c1-9-13(19)7-12-6-11-8-16(3,4)15(20-10(2)18)14(11)17(9,12)5/h7,9,11,14-15H,6,8H2,1-5H3/t9-,11-,14-,15+,17+/m0/s1
InChIKeyVWZDCQKEAGMWJW-VCHVVAQSSA-N
MW276.38 g/mol
LogP3.14
Rot. Bonds1

About [(3R,3aR,3bR,4R,6aS)-3,3a,5,5-tetramethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-4-yl] acetate

[(3R,3aR,3bR,4R,6aS)-3,3a,5,5-tetramethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-4-yl] acetate (PubChem CID 102204172) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(3R,3aR,3bR,4R,6aS)-3,3a,5,5-tetramethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-4-yl] acetate.

Molecular Properties

Compound Name[(3R,3aR,3bR,4R,6aS)-3,3a,5,5-tetramethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-4-yl] acetate
PubChem CID102204172
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(3R,3aR,3bR,4R,6aS)-3,3a,5,5-tetramethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H](CC3=CC(=O)[C@H](C)[C@]32C)CC1(C)C
InChIInChI=1S/C17H24O3/c1-9-13(19)7-12-6-11-8-16(3,4)15(20-10(2)18)14(11)17(9,12)5/h7,9,11,14-15H,6,8H2,1-5H3/t9-,11-,14-,15+,17+/m0/s1
InChIKeyVWZDCQKEAGMWJW-VCHVVAQSSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3R,3aR,3bR,4R,6aS)-3,3a,5,5-tetramethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-4-yl] acetate with MolForge

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Related Compounds

(3R,3aR,3bR,4R,6aS)-4-hydroxy-3,3a,5,5-tetramethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
CID 102204168
[(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate
CID 162888455
[(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate
CID 71394308
[(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate
CID 102585640
6-acetyl-3,5-dimethylcyclohex-2-en-1-one
CID 3613524
[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521
(2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate
CID 71342936
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromo-6-hydroxy-2-methyloxan-3-yl] acetate
CID 69341993
[(3S,8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11888126
(5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate
CID 13380302
[(3aS,5R,5aS,6R,8aR,9S,9aR)-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate
CID 54669754
[(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate
CID 92537479

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,3bR,4R,6aS)-3,3a,5,5-tetramethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-4-yl] acetate?
The IUPAC name of [(3R,3aR,3bR,4R,6aS)-3,3a,5,5-tetramethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-4-yl] acetate (CID 102204172) is [(3R,3aR,3bR,4R,6aS)-3,3a,5,5-tetramethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-4-yl] acetate.
What is the SMILES notation for [(3R,3aR,3bR,4R,6aS)-3,3a,5,5-tetramethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-4-yl] acetate?
The canonical SMILES for [(3R,3aR,3bR,4R,6aS)-3,3a,5,5-tetramethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-4-yl] acetate is CC(=O)O[C@@H]1[C@@H]2[C@@H](CC3=CC(=O)[C@H](C)[C@]32C)CC1(C)C.
What is the InChIKey of [(3R,3aR,3bR,4R,6aS)-3,3a,5,5-tetramethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-4-yl] acetate?
The InChIKey is VWZDCQKEAGMWJW-VCHVVAQSSA-N. The full InChI is InChI=1S/C17H24O3/c1-9-13(19)7-12-6-11-8-16(3,4)15(20-10(2)18)14(11)17(9,12)5/h7,9,11,14-15H,6,8H2,1-5H3/t9-,11-,14-,15+,17+/m0/s1.
What are the key properties of [(3R,3aR,3bR,4R,6aS)-3,3a,5,5-tetramethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-4-yl] acetate?
[(3R,3aR,3bR,4R,6aS)-3,3a,5,5-tetramethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-4-yl] acetate has a molecular weight of 276.38 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,3bR,4R,6aS)-3,3a,5,5-tetramethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-4-yl] acetate is sourced from PubChem (CID 102204172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).