tert-butyl 2-[(3aS,5R,6S,6aR)-3a-acetyl-6-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]acetate

C16H26O4 — CID 153227513

IUPACtert-butyl 2-[(3aS,5R,6S,6aR)-3a-acetyl-6-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]acetate
SMILESCC(=O)[C@@]12CCO[C@@H]1[C@@H](C)[C@@H](CC(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H26O4/c1-10-12(8-13(18)20-15(3,4)5)9-16(11(2)17)6-7-19-14(10)16/h10,12,14H,6-9H2,1-5H3/t10-,12-,14+,16-/m0/s1
InChIKeyWOWWWLQTKNYAIE-JPYFCXBMSA-N
MW282.38 g/mol
LogP2.74
Rot. Bonds3

About tert-butyl 2-[(3aS,5R,6S,6aR)-3a-acetyl-6-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]acetate

tert-butyl 2-[(3aS,5R,6S,6aR)-3a-acetyl-6-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]acetate (PubChem CID 153227513) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is tert-butyl 2-[(3aS,5R,6S,6aR)-3a-acetyl-6-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3aS,5R,6S,6aR)-3a-acetyl-6-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]acetate
PubChem CID153227513
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Nametert-butyl 2-[(3aS,5R,6S,6aR)-3a-acetyl-6-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]acetate
SMILESCC(=O)[C@@]12CCO[C@@H]1[C@@H](C)[C@@H](CC(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H26O4/c1-10-12(8-13(18)20-15(3,4)5)9-16(11(2)17)6-7-19-14(10)16/h10,12,14H,6-9H2,1-5H3/t10-,12-,14+,16-/m0/s1
InChIKeyWOWWWLQTKNYAIE-JPYFCXBMSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3aS,5R,6S,6aR)-3a-acetyl-6-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]acetate?
The IUPAC name of tert-butyl 2-[(3aS,5R,6S,6aR)-3a-acetyl-6-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]acetate (CID 153227513) is tert-butyl 2-[(3aS,5R,6S,6aR)-3a-acetyl-6-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3aS,5R,6S,6aR)-3a-acetyl-6-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3aS,5R,6S,6aR)-3a-acetyl-6-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]acetate is CC(=O)[C@@]12CCO[C@@H]1[C@@H](C)[C@@H](CC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-[(3aS,5R,6S,6aR)-3a-acetyl-6-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]acetate?
The InChIKey is WOWWWLQTKNYAIE-JPYFCXBMSA-N. The full InChI is InChI=1S/C16H26O4/c1-10-12(8-13(18)20-15(3,4)5)9-16(11(2)17)6-7-19-14(10)16/h10,12,14H,6-9H2,1-5H3/t10-,12-,14+,16-/m0/s1.
What are the key properties of tert-butyl 2-[(3aS,5R,6S,6aR)-3a-acetyl-6-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]acetate?
tert-butyl 2-[(3aS,5R,6S,6aR)-3a-acetyl-6-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]acetate has a molecular weight of 282.38 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3aS,5R,6S,6aR)-3a-acetyl-6-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]acetate is sourced from PubChem (CID 153227513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).