(3R,3aR,6aS)-3-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C14H16O2 — CID 15449320

IUPAC(3R,3aR,6aS)-3-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1O[C@H]2CCC[C@@H]2[C@H]1Cc1ccccc1
InChIInChI=1S/C14H16O2/c15-14-12(9-10-5-2-1-3-6-10)11-7-4-8-13(11)16-14/h1-3,5-6,11-13H,4,7-9H2/t11-,12-,13+/m1/s1
InChIKeyJYGJKZKLNWLLRD-UPJWGTAASA-N
MW216.28 g/mol
LogP2.57
Rot. Bonds2

About (3R,3aR,6aS)-3-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3R,3aR,6aS)-3-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 15449320) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3R,3aR,6aS)-3-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID15449320
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(3R,3aR,6aS)-3-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1O[C@H]2CCC[C@@H]2[C@H]1Cc1ccccc1
InChIInChI=1S/C14H16O2/c15-14-12(9-10-5-2-1-3-6-10)11-7-4-8-13(11)16-14/h1-3,5-6,11-13H,4,7-9H2/t11-,12-,13+/m1/s1
InChIKeyJYGJKZKLNWLLRD-UPJWGTAASA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,3aR,6aS)-3-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

Ethyl 2-ethyl-3-phenylpropanoate
CID 62469
3-Phenyloxolan-2-one
CID 23269
Isopropyl 3-phenylpropionate
CID 347496
Dihydro-4-phenylfuran-2(3H)-one
CID 70515
(3S,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan-2-one
CID 15449319
4-Phenyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 659404
4-Cyclohexene-1,2-dicarboxylic anhydride, 3-phenyl-
CID 98115
3-Benzyloxolan-2-one
CID 562758
Ethyl 3-phenylheptanoate
CID 3311341
Dihydro-4-(phenylmethyl)-2(3H)-furanone
CID 5150640
10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid
CID 156012159
(3R,5R)-3,5-dimethyl-5-(12-phenyldodecyl)dihydrofuran-2(3H)-one
CID 11783315

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-3-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3R,3aR,6aS)-3-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 15449320) is (3R,3aR,6aS)-3-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3R,3aR,6aS)-3-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3R,3aR,6aS)-3-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1O[C@H]2CCC[C@@H]2[C@H]1Cc1ccccc1.
What is the InChIKey of (3R,3aR,6aS)-3-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is JYGJKZKLNWLLRD-UPJWGTAASA-N. The full InChI is InChI=1S/C14H16O2/c15-14-12(9-10-5-2-1-3-6-10)11-7-4-8-13(11)16-14/h1-3,5-6,11-13H,4,7-9H2/t11-,12-,13+/m1/s1.
What are the key properties of (3R,3aR,6aS)-3-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3R,3aR,6aS)-3-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 216.28 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-3-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 15449320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).