(3aR,7S,8aS)-6-ethenyl-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one

C12H16O2 — CID 11206323

IUPAC(3aR,7S,8aS)-6-ethenyl-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESC=CC1=CC[C@@H]2CC(=O)O[C@H]2C[C@@H]1C
InChIInChI=1S/C12H16O2/c1-3-9-4-5-10-7-12(13)14-11(10)6-8(9)2/h3-4,8,10-11H,1,5-7H2,2H3/t8-,10+,11-/m0/s1
InChIKeyILWIEGLOFNUUQA-GDPRMGEGSA-N
MW192.26 g/mol
LogP2.46
Rot. Bonds1

About (3aR,7S,8aS)-6-ethenyl-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one

(3aR,7S,8aS)-6-ethenyl-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one (PubChem CID 11206323) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (3aR,7S,8aS)-6-ethenyl-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,7S,8aS)-6-ethenyl-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
PubChem CID11206323
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(3aR,7S,8aS)-6-ethenyl-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESC=CC1=CC[C@@H]2CC(=O)O[C@H]2C[C@@H]1C
InChIInChI=1S/C12H16O2/c1-3-9-4-5-10-7-12(13)14-11(10)6-8(9)2/h3-4,8,10-11H,1,5-7H2,2H3/t8-,10+,11-/m0/s1
InChIKeyILWIEGLOFNUUQA-GDPRMGEGSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7S,8aS)-6-ethenyl-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The IUPAC name of (3aR,7S,8aS)-6-ethenyl-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one (CID 11206323) is (3aR,7S,8aS)-6-ethenyl-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one.
What is the SMILES notation for (3aR,7S,8aS)-6-ethenyl-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The canonical SMILES for (3aR,7S,8aS)-6-ethenyl-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one is C=CC1=CC[C@@H]2CC(=O)O[C@H]2C[C@@H]1C.
What is the InChIKey of (3aR,7S,8aS)-6-ethenyl-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The InChIKey is ILWIEGLOFNUUQA-GDPRMGEGSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-9-4-5-10-7-12(13)14-11(10)6-8(9)2/h3-4,8,10-11H,1,5-7H2,2H3/t8-,10+,11-/m0/s1.
What are the key properties of (3aR,7S,8aS)-6-ethenyl-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
(3aR,7S,8aS)-6-ethenyl-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,8aS)-6-ethenyl-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one is sourced from PubChem (CID 11206323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).