(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate

C19H32O4 — CID 70807533

IUPAC(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OC1C(=O)OC2CCCC21)C(C)(C)C
InChIInChI=1S/C19H32O4/c1-17(2,3)11-19(7,18(4,5)6)16(21)23-14-12-9-8-10-13(12)22-15(14)20/h12-14H,8-11H2,1-7H3
InChIKeyFILKSZAFMRIPSM-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.11
Rot. Bonds3

About (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate

(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 70807533) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID70807533
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OC1C(=O)OC2CCCC21)C(C)(C)C
InChIInChI=1S/C19H32O4/c1-17(2,3)11-19(7,18(4,5)6)16(21)23-14-12-9-8-10-13(12)22-15(14)20/h12-14H,8-11H2,1-7H3
InChIKeyFILKSZAFMRIPSM-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate (CID 70807533) is (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OC1C(=O)OC2CCCC21)C(C)(C)C.
What is the InChIKey of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is FILKSZAFMRIPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-17(2,3)11-19(7,18(4,5)6)16(21)23-14-12-9-8-10-13(12)22-15(14)20/h12-14H,8-11H2,1-7H3.
What are the key properties of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate?
(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 324.46 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 70807533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).