3-[(2S,3aS,6aR)-6,6,6a-trimethyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan-2-yl]-3-methylbutan-2-one

C15H26O2 — CID 7057528

IUPAC3-[(2S,3aS,6aR)-6,6,6a-trimethyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan-2-yl]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)[C@@H]1C[C@@H]2CCC(C)(C)[C@]2(C)O1
InChIInChI=1S/C15H26O2/c1-10(16)14(4,5)12-9-11-7-8-13(2,3)15(11,6)17-12/h11-12H,7-9H2,1-6H3/t11-,12-,15+/m0/s1
InChIKeyBPSJENXSYYFKOF-SLEUVZQESA-N
MW238.37 g/mol
LogP3.59
Rot. Bonds2

About 3-[(2S,3aS,6aR)-6,6,6a-trimethyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan-2-yl]-3-methylbutan-2-one

3-[(2S,3aS,6aR)-6,6,6a-trimethyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan-2-yl]-3-methylbutan-2-one (PubChem CID 7057528) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 3-[(2S,3aS,6aR)-6,6,6a-trimethyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan-2-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[(2S,3aS,6aR)-6,6,6a-trimethyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan-2-yl]-3-methylbutan-2-one
PubChem CID7057528
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name3-[(2S,3aS,6aR)-6,6,6a-trimethyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan-2-yl]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)[C@@H]1C[C@@H]2CCC(C)(C)[C@]2(C)O1
InChIInChI=1S/C15H26O2/c1-10(16)14(4,5)12-9-11-7-8-13(2,3)15(11,6)17-12/h11-12H,7-9H2,1-6H3/t11-,12-,15+/m0/s1
InChIKeyBPSJENXSYYFKOF-SLEUVZQESA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3aS,6aR)-6,6,6a-trimethyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan-2-yl]-3-methylbutan-2-one?
The IUPAC name of 3-[(2S,3aS,6aR)-6,6,6a-trimethyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan-2-yl]-3-methylbutan-2-one (CID 7057528) is 3-[(2S,3aS,6aR)-6,6,6a-trimethyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan-2-yl]-3-methylbutan-2-one.
What is the SMILES notation for 3-[(2S,3aS,6aR)-6,6,6a-trimethyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan-2-yl]-3-methylbutan-2-one?
The canonical SMILES for 3-[(2S,3aS,6aR)-6,6,6a-trimethyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan-2-yl]-3-methylbutan-2-one is CC(=O)C(C)(C)[C@@H]1C[C@@H]2CCC(C)(C)[C@]2(C)O1.
What is the InChIKey of 3-[(2S,3aS,6aR)-6,6,6a-trimethyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan-2-yl]-3-methylbutan-2-one?
The InChIKey is BPSJENXSYYFKOF-SLEUVZQESA-N. The full InChI is InChI=1S/C15H26O2/c1-10(16)14(4,5)12-9-11-7-8-13(2,3)15(11,6)17-12/h11-12H,7-9H2,1-6H3/t11-,12-,15+/m0/s1.
What are the key properties of 3-[(2S,3aS,6aR)-6,6,6a-trimethyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan-2-yl]-3-methylbutan-2-one?
3-[(2S,3aS,6aR)-6,6,6a-trimethyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan-2-yl]-3-methylbutan-2-one has a molecular weight of 238.37 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3aS,6aR)-6,6,6a-trimethyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan-2-yl]-3-methylbutan-2-one is sourced from PubChem (CID 7057528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).