methyl (2R,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1R)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate

C23H36FIO6 — CID 22813260

IUPACmethyl (2R,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1R)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate
SMILESCCCC[C@@H](F)[C@H](O)/C=C/[C@@H]1[C@H]2C[C@H]([C@H](I)CCCC(=O)OC)O[C@H]2C[C@H]1C(=O)OC
InChIInChI=1S/C23H36FIO6/c1-4-5-7-17(24)19(26)11-10-14-15-12-21(18(25)8-6-9-22(27)29-2)31-20(15)13-16(14)23(28)30-3/h10-11,14-21,26H,4-9,12-13H2,1-3H3/b11-10+/t14-,15-,16-,17-,18-,19-,20+,21-/m1/s1
InChIKeyLLESIIBINGWOTP-NBAUMKDWSA-N
MW554.44 g/mol
LogP4.16
Rot. Bonds12

About methyl (2R,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1R)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate

methyl (2R,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1R)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate (PubChem CID 22813260) has the molecular formula C23H36FIO6 and a molecular weight of 554.44 g/mol. Its IUPAC name is methyl (2R,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1R)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1R)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate
PubChem CID22813260
Molecular FormulaC23H36FIO6
Molecular Weight554.44 g/mol
Exact Mass554.15
IUPAC Namemethyl (2R,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1R)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate
SMILESCCCC[C@@H](F)[C@H](O)/C=C/[C@@H]1[C@H]2C[C@H]([C@H](I)CCCC(=O)OC)O[C@H]2C[C@H]1C(=O)OC
InChIInChI=1S/C23H36FIO6/c1-4-5-7-17(24)19(26)11-10-14-15-12-21(18(25)8-6-9-22(27)29-2)31-20(15)13-16(14)23(28)30-3/h10-11,14-21,26H,4-9,12-13H2,1-3H3/b11-10+/t14-,15-,16-,17-,18-,19-,20+,21-/m1/s1
InChIKeyLLESIIBINGWOTP-NBAUMKDWSA-N
XLogP4.16
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1R)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1R)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate?
The IUPAC name of methyl (2R,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1R)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate (CID 22813260) is methyl (2R,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1R)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate.
What is the SMILES notation for methyl (2R,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1R)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate?
The canonical SMILES for methyl (2R,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1R)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate is CCCC[C@@H](F)[C@H](O)/C=C/[C@@H]1[C@H]2C[C@H]([C@H](I)CCCC(=O)OC)O[C@H]2C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2R,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1R)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate?
The InChIKey is LLESIIBINGWOTP-NBAUMKDWSA-N. The full InChI is InChI=1S/C23H36FIO6/c1-4-5-7-17(24)19(26)11-10-14-15-12-21(18(25)8-6-9-22(27)29-2)31-20(15)13-16(14)23(28)30-3/h10-11,14-21,26H,4-9,12-13H2,1-3H3/b11-10+/t14-,15-,16-,17-,18-,19-,20+,21-/m1/s1.
What are the key properties of methyl (2R,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1R)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate?
methyl (2R,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1R)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate has a molecular weight of 554.44 g/mol, XLogP of 4.16, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1R)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate is sourced from PubChem (CID 22813260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).