[(4R)-4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

C50H56O10 — CID 157176988

IUPAC[(4R)-4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESO=C1CC2C(CC(OC(=O)c3ccccc3)[C@@H]2CCC(O)CCc2ccccc2)O1.O=C1CC2C(CC(OC(=O)c3ccccc3)[C@@H]2CCC(O)CCc2ccccc2)O1
InChIInChI=1S/2C25H28O5/c2*26-19(12-11-17-7-3-1-4-8-17)13-14-20-21-15-24(27)29-23(21)16-22(20)30-25(28)18-9-5-2-6-10-18/h2*1-10,19-23,26H,11-16H2/t2*19?,20-,21?,22?,23?/m11/s1
InChIKeyAOCXOZQESZBPDZ-YUGKENQSSA-N
MW816.99 g/mol
LogP7.88
Rot. Bonds16

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

[(4R)-4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 157176988) has the molecular formula C50H56O10 and a molecular weight of 816.99 g/mol. Its IUPAC name is [(4R)-4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

Compound Name[(4R)-4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
PubChem CID157176988
Molecular FormulaC50H56O10
Molecular Weight816.99 g/mol
Exact Mass816.39
IUPAC Name[(4R)-4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESO=C1CC2C(CC(OC(=O)c3ccccc3)[C@@H]2CCC(O)CCc2ccccc2)O1.O=C1CC2C(CC(OC(=O)c3ccccc3)[C@@H]2CCC(O)CCc2ccccc2)O1
InChIInChI=1S/2C25H28O5/c2*26-19(12-11-17-7-3-1-4-8-17)13-14-20-21-15-24(27)29-23(21)16-22(20)30-25(28)18-9-5-2-6-10-18/h2*1-10,19-23,26H,11-16H2/t2*19?,20-,21?,22?,23?/m11/s1
InChIKeyAOCXOZQESZBPDZ-YUGKENQSSA-N
XLogP7.88
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.99
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(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)-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate
CID 163701283
CID 70958205
CID 70958205
(4S)-4-(3-hydroxy-5-phenylpentyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 58058322
[(3aR)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 68522348
[(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)-2-oxo-4-(3-oxopropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 22801854
[(4R)-4-(4-methyl-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 59963427
[(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate
CID 102356845
[(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

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The IUPAC name of [(4R)-4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 157176988) is [(4R)-4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.
What is the SMILES notation for [(4R)-4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The canonical SMILES for [(4R)-4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is O=C1CC2C(CC(OC(=O)c3ccccc3)[C@@H]2CCC(O)CCc2ccccc2)O1.O=C1CC2C(CC(OC(=O)c3ccccc3)[C@@H]2CCC(O)CCc2ccccc2)O1.
What is the InChIKey of [(4R)-4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The InChIKey is AOCXOZQESZBPDZ-YUGKENQSSA-N. The full InChI is InChI=1S/2C25H28O5/c2*26-19(12-11-17-7-3-1-4-8-17)13-14-20-21-15-24(27)29-23(21)16-22(20)30-25(28)18-9-5-2-6-10-18/h2*1-10,19-23,26H,11-16H2/t2*19?,20-,21?,22?,23?/m11/s1.
What are the key properties of [(4R)-4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
[(4R)-4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 816.99 g/mol, XLogP of 7.88, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 157176988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).