[(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

C25H30O5 — CID 121337013

IUPAC[(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
SMILESCC[C@H](O)CC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H30O5/c1-2-19(26)12-13-20-21-14-24(27)29-23(21)15-22(20)30-25(28)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,19-24,26-27H,2,12-15H2,1H3/t19-,20+,21+,22+,23-,24?/m0/s1
InChIKeyNUAXUKWJNMUILW-FAGNSDEYSA-N
MW410.51 g/mol
LogP4.17
Rot. Bonds7

About [(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

[(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 (PubChem CID 121337013) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID121337013
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name[(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
SMILESCC[C@H](O)CC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H30O5/c1-2-19(26)12-13-20-21-14-24(27)29-23(21)15-22(20)30-25(28)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,19-24,26-27H,2,12-15H2,1H3/t19-,20+,21+,22+,23-,24?/m0/s1
InChIKeyNUAXUKWJNMUILW-FAGNSDEYSA-N
XLogP4.17
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H](O)CC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(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?
The InChIKey is NUAXUKWJNMUILW-FAGNSDEYSA-N. The full InChI is InChI=1S/C25H30O5/c1-2-19(26)12-13-20-21-14-24(27)29-23(21)15-22(20)30-25(28)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,19-24,26-27H,2,12-15H2,1H3/t19-,20+,21+,22+,23-,24?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 410.51 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 121337013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).