(3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one

C14H22O3 — CID 23253114

IUPAC(3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one
SMILESCC(=O)CC[C@@]12C(=O)OC(C)(C)[C@@H]1CC[C@H]2C
InChIInChI=1S/C14H22O3/c1-9-5-6-11-13(3,4)17-12(16)14(9,11)8-7-10(2)15/h9,11H,5-8H2,1-4H3/t9-,11+,14+/m1/s1
InChIKeyXHZLCXDFLCDFHW-PUYPPJJSSA-N
MW238.33 g/mol
LogP2.72
Rot. Bonds3

About (3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one

(3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one (PubChem CID 23253114) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one.

Molecular Properties

Compound Name(3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one
PubChem CID23253114
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one
SMILESCC(=O)CC[C@@]12C(=O)OC(C)(C)[C@@H]1CC[C@H]2C
InChIInChI=1S/C14H22O3/c1-9-5-6-11-13(3,4)17-12(16)14(9,11)8-7-10(2)15/h9,11H,5-8H2,1-4H3/t9-,11+,14+/m1/s1
InChIKeyXHZLCXDFLCDFHW-PUYPPJJSSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one with MolForge

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Related Compounds

(1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one
CID 11254839
2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
CID 536789
3,3-dimethyl-1-oxo-6-propan-2-ylidene-4,5-dihydro-3aH-cyclopenta[c]furan-6a-carboxylic acid
CID 13436256
4-[(4R,6R)-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]butan-2-one
CID 70206328
[(1S,3R,6R,7R,8R)-2,2,8-trimethyl-12-oxo-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-11-oxatricyclo[5.3.2.01,6]dodecan-3-yl] acetate
CID 163040635
4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)butan-2-one
CID 13462259
2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxane-4,6-dione
CID 11042101
(1S)-8-methyl-4-(3-oxobutyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 164680734
2-methyl-2-(3-oxobutyl)oxolan-3-one
CID 130037810
3,4,4,5-tetramethyl-5-(4-oxopentyl)-3-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-one
CID 149403849
(3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-(3-oxobutyl)-3,4a,5,6-tetrahydro-1H-naphthalen-2-one
CID 10869558
3-[(1R,2S,6R,7R,8R)-8-acetyloxy-2,3,7-trimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-2-yl]propyl acetate
CID 135038537

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one?
The IUPAC name of (3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one (CID 23253114) is (3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one.
What is the SMILES notation for (3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one?
The canonical SMILES for (3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one is CC(=O)CC[C@@]12C(=O)OC(C)(C)[C@@H]1CC[C@H]2C.
What is the InChIKey of (3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one?
The InChIKey is XHZLCXDFLCDFHW-PUYPPJJSSA-N. The full InChI is InChI=1S/C14H22O3/c1-9-5-6-11-13(3,4)17-12(16)14(9,11)8-7-10(2)15/h9,11H,5-8H2,1-4H3/t9-,11+,14+/m1/s1.
What are the key properties of (3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one?
(3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one has a molecular weight of 238.33 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one is sourced from PubChem (CID 23253114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).