[2-hydroxy-4-[(3R)-3-hydroxy-5-phenylpent-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-5-yl] 4-phenylbenzoate

C31H30O6 — CID 67812712

IUPAC[2-hydroxy-4-[(3R)-3-hydroxy-5-phenylpent-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-5-yl] 4-phenylbenzoate
SMILESO=C(OC1CC2OC(O)C(=O)C2C1C=C[C@H](O)CCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H30O6/c32-24(16-11-20-7-3-1-4-8-20)17-18-25-26(19-27-28(25)29(33)31(35)37-27)36-30(34)23-14-12-22(13-15-23)21-9-5-2-6-10-21/h1-10,12-15,17-18,24-28,31-32,35H,11,16,19H2/t24-,25?,26?,27?,28?,31?/m1/s1
InChIKeyIWARSQSPSGUQHH-GXVDXYRSSA-N
MW498.58 g/mol
LogP4.35
Rot. Bonds8

About [2-hydroxy-4-[(3R)-3-hydroxy-5-phenylpent-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-5-yl] 4-phenylbenzoate

[2-hydroxy-4-[(3R)-3-hydroxy-5-phenylpent-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-5-yl] 4-phenylbenzoate (PubChem CID 67812712) has the molecular formula C31H30O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is [2-hydroxy-4-[(3R)-3-hydroxy-5-phenylpent-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-5-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[2-hydroxy-4-[(3R)-3-hydroxy-5-phenylpent-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-5-yl] 4-phenylbenzoate
PubChem CID67812712
Molecular FormulaC31H30O6
Molecular Weight498.58 g/mol
Exact Mass498.20
IUPAC Name[2-hydroxy-4-[(3R)-3-hydroxy-5-phenylpent-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-5-yl] 4-phenylbenzoate
SMILESO=C(OC1CC2OC(O)C(=O)C2C1C=C[C@H](O)CCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H30O6/c32-24(16-11-20-7-3-1-4-8-20)17-18-25-26(19-27-28(25)29(33)31(35)37-27)36-30(34)23-14-12-22(13-15-23)21-9-5-2-6-10-21/h1-10,12-15,17-18,24-28,31-32,35H,11,16,19H2/t24-,25?,26?,27?,28?,31?/m1/s1
InChIKeyIWARSQSPSGUQHH-GXVDXYRSSA-N
XLogP4.35
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-hydroxy-4-[(3R)-3-hydroxy-5-phenylpent-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-5-yl] 4-phenylbenzoate with MolForge

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Related Compounds

[(1R,2R,3aS,6aS)-5-hydroxy-1-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 4-phenylbenzoate
CID 121354457
[(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
[(3aR,4R,5R,6aS)-4-[(E,3S)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 10099361
[(3aR,4R,5S,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 67006167
[(3aR,4R,5R,6aS)-4-[(E,3S)-5-cyclohexyl-3-hydroxypent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 22899317
2-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 70619541
[(3aR,4R,5R,6aS)-2-hydroxy-4-[(E,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 71622287
[4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 76651178
[(3aR,4R)-4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 59941496
[(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 56618537
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]acetic acid
CID 148846294

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-[(3R)-3-hydroxy-5-phenylpent-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The IUPAC name of [2-hydroxy-4-[(3R)-3-hydroxy-5-phenylpent-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-5-yl] 4-phenylbenzoate (CID 67812712) is [2-hydroxy-4-[(3R)-3-hydroxy-5-phenylpent-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-5-yl] 4-phenylbenzoate.
What is the SMILES notation for [2-hydroxy-4-[(3R)-3-hydroxy-5-phenylpent-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The canonical SMILES for [2-hydroxy-4-[(3R)-3-hydroxy-5-phenylpent-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-5-yl] 4-phenylbenzoate is O=C(OC1CC2OC(O)C(=O)C2C1C=C[C@H](O)CCc1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-hydroxy-4-[(3R)-3-hydroxy-5-phenylpent-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The InChIKey is IWARSQSPSGUQHH-GXVDXYRSSA-N. The full InChI is InChI=1S/C31H30O6/c32-24(16-11-20-7-3-1-4-8-20)17-18-25-26(19-27-28(25)29(33)31(35)37-27)36-30(34)23-14-12-22(13-15-23)21-9-5-2-6-10-21/h1-10,12-15,17-18,24-28,31-32,35H,11,16,19H2/t24-,25?,26?,27?,28?,31?/m1/s1.
What are the key properties of [2-hydroxy-4-[(3R)-3-hydroxy-5-phenylpent-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-5-yl] 4-phenylbenzoate?
[2-hydroxy-4-[(3R)-3-hydroxy-5-phenylpent-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-5-yl] 4-phenylbenzoate has a molecular weight of 498.58 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-[(3R)-3-hydroxy-5-phenylpent-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-5-yl] 4-phenylbenzoate is sourced from PubChem (CID 67812712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).