[(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

C16H18O5 — CID 25020821

IUPAC[(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESCOC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C16H18O5/c1-19-9-12-11-7-15(17)20-13(11)8-14(12)21-16(18)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3/t11-,12-,13+,14-/m1/s1
InChIKeyMTNAWKGHHHFPBU-YIYPIFLZSA-N
MW290.31 g/mol
LogP1.81
Rot. Bonds4

About [(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

[(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 25020821) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is [(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

Compound Name[(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
PubChem CID25020821
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name[(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESCOC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C16H18O5/c1-19-9-12-11-7-15(17)20-13(11)8-14(12)21-16(18)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3/t11-,12-,13+,14-/m1/s1
InChIKeyMTNAWKGHHHFPBU-YIYPIFLZSA-N
XLogP1.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The IUPAC name of [(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 25020821) is [(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.
What is the SMILES notation for [(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The canonical SMILES for [(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is COC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The InChIKey is MTNAWKGHHHFPBU-YIYPIFLZSA-N. The full InChI is InChI=1S/C16H18O5/c1-19-9-12-11-7-15(17)20-13(11)8-14(12)21-16(18)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3/t11-,12-,13+,14-/m1/s1.
What are the key properties of [(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
[(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 290.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 25020821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).