[(3aR,4R,5R,6aS)-4-[(E,3R)-3-(hydroxymethyl)-3-methyloct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

C30H36O5 — CID 129198443

IUPAC[(3aR,4R,5R,6aS)-4-[(E,3R)-3-(hydroxymethyl)-3-methyloct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
SMILESCCCCC[C@](C)(/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1)CO
InChIInChI=1S/C30H36O5/c1-3-4-8-16-30(2,20-31)17-15-24-25-18-28(32)34-27(25)19-26(24)35-29(33)23-13-11-22(12-14-23)21-9-6-5-7-10-21/h5-7,9-15,17,24-27,31H,3-4,8,16,18-20H2,1-2H3/b17-15+/t24-,25-,26-,27+,30-/m1/s1
InChIKeyUWKAYPOLWYSTEX-VROJMRIOSA-N
MW476.61 g/mol
LogP5.97
Rot. Bonds10

About [(3aR,4R,5R,6aS)-4-[(E,3R)-3-(hydroxymethyl)-3-methyloct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

[(3aR,4R,5R,6aS)-4-[(E,3R)-3-(hydroxymethyl)-3-methyloct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (PubChem CID 129198443) has the molecular formula C30H36O5 and a molecular weight of 476.61 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-[(E,3R)-3-(hydroxymethyl)-3-methyloct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(3aR,4R,5R,6aS)-4-[(E,3R)-3-(hydroxymethyl)-3-methyloct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
PubChem CID129198443
Molecular FormulaC30H36O5
Molecular Weight476.61 g/mol
Exact Mass476.26
IUPAC Name[(3aR,4R,5R,6aS)-4-[(E,3R)-3-(hydroxymethyl)-3-methyloct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
SMILESCCCCC[C@](C)(/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1)CO
InChIInChI=1S/C30H36O5/c1-3-4-8-16-30(2,20-31)17-15-24-25-18-28(32)34-27(25)19-26(24)35-29(33)23-13-11-22(12-14-23)21-9-6-5-7-10-21/h5-7,9-15,17,24-27,31H,3-4,8,16,18-20H2,1-2H3/b17-15+/t24-,25-,26-,27+,30-/m1/s1
InChIKeyUWKAYPOLWYSTEX-VROJMRIOSA-N
XLogP5.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6aS)-4-[(E,3R)-3-(hydroxymethyl)-3-methyloct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The IUPAC name of [(3aR,4R,5R,6aS)-4-[(E,3R)-3-(hydroxymethyl)-3-methyloct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (CID 129198443) is [(3aR,4R,5R,6aS)-4-[(E,3R)-3-(hydroxymethyl)-3-methyloct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.
What is the SMILES notation for [(3aR,4R,5R,6aS)-4-[(E,3R)-3-(hydroxymethyl)-3-methyloct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The canonical SMILES for [(3aR,4R,5R,6aS)-4-[(E,3R)-3-(hydroxymethyl)-3-methyloct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is CCCCC[C@](C)(/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1)CO.
What is the InChIKey of [(3aR,4R,5R,6aS)-4-[(E,3R)-3-(hydroxymethyl)-3-methyloct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The InChIKey is UWKAYPOLWYSTEX-VROJMRIOSA-N. The full InChI is InChI=1S/C30H36O5/c1-3-4-8-16-30(2,20-31)17-15-24-25-18-28(32)34-27(25)19-26(24)35-29(33)23-13-11-22(12-14-23)21-9-6-5-7-10-21/h5-7,9-15,17,24-27,31H,3-4,8,16,18-20H2,1-2H3/b17-15+/t24-,25-,26-,27+,30-/m1/s1.
What are the key properties of [(3aR,4R,5R,6aS)-4-[(E,3R)-3-(hydroxymethyl)-3-methyloct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
[(3aR,4R,5R,6aS)-4-[(E,3R)-3-(hydroxymethyl)-3-methyloct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate has a molecular weight of 476.61 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,6aS)-4-[(E,3R)-3-(hydroxymethyl)-3-methyloct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is sourced from PubChem (CID 129198443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).