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

C17H18O6 — CID 20655960

IUPAC[(3aR,4R,5R,6aR)-4-(oxiran-2-ylmethoxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESO=C1C[C@H]2[C@@H](OCC3CO3)[C@H](OC(=O)c3ccccc3)C[C@H]2O1
InChIInChI=1S/C17H18O6/c18-15-6-12-13(22-15)7-14(16(12)21-9-11-8-20-11)23-17(19)10-4-2-1-3-5-10/h1-5,11-14,16H,6-9H2/t11?,12-,13-,14-,16-/m1/s1
InChIKeyQRENVSGLUCFRSU-UWJNYQCQSA-N
MW318.32 g/mol
LogP1.33
Rot. Bonds5

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

[(3aR,4R,5R,6aR)-4-(oxiran-2-ylmethoxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 20655960) has the molecular formula C17H18O6 and a molecular weight of 318.32 g/mol. Its IUPAC name is [(3aR,4R,5R,6aR)-4-(oxiran-2-ylmethoxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

Compound Name[(3aR,4R,5R,6aR)-4-(oxiran-2-ylmethoxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
PubChem CID20655960
Molecular FormulaC17H18O6
Molecular Weight318.32 g/mol
Exact Mass318.11
IUPAC Name[(3aR,4R,5R,6aR)-4-(oxiran-2-ylmethoxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESO=C1C[C@H]2[C@@H](OCC3CO3)[C@H](OC(=O)c3ccccc3)C[C@H]2O1
InChIInChI=1S/C17H18O6/c18-15-6-12-13(22-15)7-14(16(12)21-9-11-8-20-11)23-17(19)10-4-2-1-3-5-10/h1-5,11-14,16H,6-9H2/t11?,12-,13-,14-,16-/m1/s1
InChIKeyQRENVSGLUCFRSU-UWJNYQCQSA-N
XLogP1.33
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3aR,4R,5R,6aR)-4-(oxiran-2-ylmethoxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate with MolForge

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Related Compounds

[(3aR)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 68522348
[(3aS,4R,5R,6aR)-4-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 20655961
[(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate
CID 102356845
[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxopropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 22801854
[(3aS,4R,5S,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 23850607
[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxoprop-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 88807731
[(3aR,5R,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 73357585
[(3aR,4R,5R,6aS)-4-(4-chloro-2-methylidenebutyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 166447291
[(5R)-4-(3-hydroxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 91592167
[(3aR,4R,5R,6aR)-2-oxo-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 92977360
[(5R,6aS)-4-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 143288527
[(3aR,4R,5R,6aS)-4-[(E)-3-(1-methylcyclohexyl)-3-oxoprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 70376284

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6aR)-4-(oxiran-2-ylmethoxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The IUPAC name of [(3aR,4R,5R,6aR)-4-(oxiran-2-ylmethoxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 20655960) is [(3aR,4R,5R,6aR)-4-(oxiran-2-ylmethoxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.
What is the SMILES notation for [(3aR,4R,5R,6aR)-4-(oxiran-2-ylmethoxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The canonical SMILES for [(3aR,4R,5R,6aR)-4-(oxiran-2-ylmethoxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is O=C1C[C@H]2[C@@H](OCC3CO3)[C@H](OC(=O)c3ccccc3)C[C@H]2O1.
What is the InChIKey of [(3aR,4R,5R,6aR)-4-(oxiran-2-ylmethoxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The InChIKey is QRENVSGLUCFRSU-UWJNYQCQSA-N. The full InChI is InChI=1S/C17H18O6/c18-15-6-12-13(22-15)7-14(16(12)21-9-11-8-20-11)23-17(19)10-4-2-1-3-5-10/h1-5,11-14,16H,6-9H2/t11?,12-,13-,14-,16-/m1/s1.
What are the key properties of [(3aR,4R,5R,6aR)-4-(oxiran-2-ylmethoxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
[(3aR,4R,5R,6aR)-4-(oxiran-2-ylmethoxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 318.32 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,6aR)-4-(oxiran-2-ylmethoxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 20655960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).