[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate

C25H30O4 — CID 163701283

IUPAC[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate
SMILESO=C(O[C@@H]1C[C@@H]2OCC[C@@H]2[C@H]1CC[C@@H](O)CCc1ccccc1)c1ccccc1
InChIInChI=1S/C25H30O4/c26-20(12-11-18-7-3-1-4-8-18)13-14-21-22-15-16-28-23(22)17-24(21)29-25(27)19-9-5-2-6-10-19/h1-10,20-24,26H,11-17H2/t20-,21+,22+,23-,24+/m0/s1
InChIKeyKBFGTEUCCKCWRI-UDIRQSBCSA-N
MW394.51 g/mol
LogP4.41
Rot. Bonds8

About [(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate

[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate (PubChem CID 163701283) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

Compound Name[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate
PubChem CID163701283
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate
SMILESO=C(O[C@@H]1C[C@@H]2OCC[C@@H]2[C@H]1CC[C@@H](O)CCc1ccccc1)c1ccccc1
InChIInChI=1S/C25H30O4/c26-20(12-11-18-7-3-1-4-8-18)13-14-21-22-15-16-28-23(22)17-24(21)29-25(27)19-9-5-2-6-10-19/h1-10,20-24,26H,11-17H2/t20-,21+,22+,23-,24+/m0/s1
InChIKeyKBFGTEUCCKCWRI-UDIRQSBCSA-N
XLogP4.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate with MolForge

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Related Compounds

[(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-[(3R)-3-acetyloxy-5-phenylpentyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 68802458
[(3aR,4R,5R,6aS)-2-hydroxy-4-[(3S)-3-hydroxypentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 121337013
[(5R)-4-(3-hydroxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 91592167
[(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
CID 70958205
CID 70958205
[(4R)-4-(4-methyl-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 59963427
(4S)-4-(3-hydroxy-5-phenylpentyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 58058322
[(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate
CID 10674270
[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxopropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 22801854
[(3S,4R,5R,6S)-4,5-dibenzoyloxy-6-(difluoromethyl)-1-(2-phenylethyl)piperidin-3-yl] benzoate
CID 155286615
(1S,3R,4R,5R)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-propylcyclopentane-1,3-diol
CID 129205006

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate?
The IUPAC name of [(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate (CID 163701283) is [(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate.
What is the SMILES notation for [(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate?
The canonical SMILES for [(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate is O=C(O[C@@H]1C[C@@H]2OCC[C@@H]2[C@H]1CC[C@@H](O)CCc1ccccc1)c1ccccc1.
What is the InChIKey of [(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate?
The InChIKey is KBFGTEUCCKCWRI-UDIRQSBCSA-N. The full InChI is InChI=1S/C25H30O4/c26-20(12-11-18-7-3-1-4-8-18)13-14-21-22-15-16-28-23(22)17-24(21)29-25(27)19-9-5-2-6-10-19/h1-10,20-24,26H,11-17H2/t20-,21+,22+,23-,24+/m0/s1.
What are the key properties of [(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate?
[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate has a molecular weight of 394.51 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 163701283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).