4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one

C17H30O3 — CID 162947010

IUPAC4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one
SMILESCCO[C@H]1O[C@@H](CCC(C)=O)[C@@]2(C)CC[C@H](C(C)C)[C@@H]12
InChIInChI=1S/C17H30O3/c1-6-19-16-15-13(11(2)3)9-10-17(15,5)14(20-16)8-7-12(4)18/h11,13-16H,6-10H2,1-5H3/t13-,14+,15+,16+,17-/m1/s1
InChIKeyDUJSGFSNNRFGGC-JSRQGNBESA-N
MW282.42 g/mol
LogP3.81
Rot. Bonds6

About 4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one

4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one (PubChem CID 162947010) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one
PubChem CID162947010
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one
SMILESCCO[C@H]1O[C@@H](CCC(C)=O)[C@@]2(C)CC[C@H](C(C)C)[C@@H]12
InChIInChI=1S/C17H30O3/c1-6-19-16-15-13(11(2)3)9-10-17(15,5)14(20-16)8-7-12(4)18/h11,13-16H,6-10H2,1-5H3/t13-,14+,15+,16+,17-/m1/s1
InChIKeyDUJSGFSNNRFGGC-JSRQGNBESA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one?
The IUPAC name of 4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one (CID 162947010) is 4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one.
What is the SMILES notation for 4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one?
The canonical SMILES for 4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one is CCO[C@H]1O[C@@H](CCC(C)=O)[C@@]2(C)CC[C@H](C(C)C)[C@@H]12.
What is the InChIKey of 4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one?
The InChIKey is DUJSGFSNNRFGGC-JSRQGNBESA-N. The full InChI is InChI=1S/C17H30O3/c1-6-19-16-15-13(11(2)3)9-10-17(15,5)14(20-16)8-7-12(4)18/h11,13-16H,6-10H2,1-5H3/t13-,14+,15+,16+,17-/m1/s1.
What are the key properties of 4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one?
4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one has a molecular weight of 282.42 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one is sourced from PubChem (CID 162947010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).