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

C28H26O5 — CID 127264464

IUPAC[(3aS,4R,5S,6aR)-2-oxo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
SMILESO=C1C[C@H]2[C@H](COCc3ccccc3)[C@@H](OC(=O)c3ccc(-c4ccccc4)cc3)C[C@H]2O1
InChIInChI=1S/C28H26O5/c29-27-15-23-24(18-31-17-19-7-3-1-4-8-19)26(16-25(23)32-27)33-28(30)22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1-14,23-26H,15-18H2/t23-,24-,25+,26-/m0/s1
InChIKeyHHXHIVWHTWVSJH-SSUZURRFSA-N
MW442.51 g/mol
LogP5.05
Rot. Bonds7

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

[(3aS,4R,5S,6aR)-2-oxo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (PubChem CID 127264464) has the molecular formula C28H26O5 and a molecular weight of 442.51 g/mol. Its IUPAC name is [(3aS,4R,5S,6aR)-2-oxo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(3aS,4R,5S,6aR)-2-oxo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
PubChem CID127264464
Molecular FormulaC28H26O5
Molecular Weight442.51 g/mol
Exact Mass442.18
IUPAC Name[(3aS,4R,5S,6aR)-2-oxo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
SMILESO=C1C[C@H]2[C@H](COCc3ccccc3)[C@@H](OC(=O)c3ccc(-c4ccccc4)cc3)C[C@H]2O1
InChIInChI=1S/C28H26O5/c29-27-15-23-24(18-31-17-19-7-3-1-4-8-19)26(16-25(23)32-27)33-28(30)22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1-14,23-26H,15-18H2/t23-,24-,25+,26-/m0/s1
InChIKeyHHXHIVWHTWVSJH-SSUZURRFSA-N
XLogP5.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,4R,5S,6aR)-2-oxo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate with MolForge

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Related Compounds

[(3aS,4R,5S,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 23850607
[(3aR,5R,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 73357585
[(3aS,4R,5S,6aS)-4-[[(2S)-2-hydroxy-2-phenylacetyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 129437746
[(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate
CID 102356845
5-phenylmethoxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 14002041
[(3aR)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 68522348
(3aS,4R,5S,6aR)-5-(phenylmethoxymethoxy)-4-(phenylmethoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67345273
[(4R)-4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 157176988
[(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 15003067
[(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,5R,6aR)-4-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 20655961
[(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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5S,6aR)-2-oxo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The IUPAC name of [(3aS,4R,5S,6aR)-2-oxo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (CID 127264464) is [(3aS,4R,5S,6aR)-2-oxo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.
What is the SMILES notation for [(3aS,4R,5S,6aR)-2-oxo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The canonical SMILES for [(3aS,4R,5S,6aR)-2-oxo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is O=C1C[C@H]2[C@H](COCc3ccccc3)[C@@H](OC(=O)c3ccc(-c4ccccc4)cc3)C[C@H]2O1.
What is the InChIKey of [(3aS,4R,5S,6aR)-2-oxo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The InChIKey is HHXHIVWHTWVSJH-SSUZURRFSA-N. The full InChI is InChI=1S/C28H26O5/c29-27-15-23-24(18-31-17-19-7-3-1-4-8-19)26(16-25(23)32-27)33-28(30)22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1-14,23-26H,15-18H2/t23-,24-,25+,26-/m0/s1.
What are the key properties of [(3aS,4R,5S,6aR)-2-oxo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
[(3aS,4R,5S,6aR)-2-oxo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate has a molecular weight of 442.51 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5S,6aR)-2-oxo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is sourced from PubChem (CID 127264464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).