methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate

C31H51FO7 — CID 57303379

IUPACmethyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCC[C@@H](C=C[C@@H]1[C@@H]([C@@H](F)C=CCCCC(=O)OC)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C31H51FO7/c1-3-4-6-13-23(38-29-16-9-11-20-36-29)18-19-24-27(39-30-17-10-12-21-37-30)22-26(33)31(24)25(32)14-7-5-8-15-28(34)35-2/h7,14,18-19,23-27,29-31,33H,3-6,8-13,15-17,20-22H2,1-2H3/t23-,24-,25-,26-,27+,29?,30?,31-/m0/s1
InChIKeyHGQFEGBFNPLSKS-RIXZZKSVSA-N
MW554.74 g/mol
LogP6.18
Rot. Bonds16

About methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate

methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 57303379) has the molecular formula C31H51FO7 and a molecular weight of 554.74 g/mol. Its IUPAC name is methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID57303379
Molecular FormulaC31H51FO7
Molecular Weight554.74 g/mol
Exact Mass554.36
IUPAC Namemethyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCC[C@@H](C=C[C@@H]1[C@@H]([C@@H](F)C=CCCCC(=O)OC)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C31H51FO7/c1-3-4-6-13-23(38-29-16-9-11-20-36-29)18-19-24-27(39-30-17-10-12-21-37-30)22-26(33)31(24)25(32)14-7-5-8-15-28(34)35-2/h7,14,18-19,23-27,29-31,33H,3-6,8-13,15-17,20-22H2,1-2H3/t23-,24-,25-,26-,27+,29?,30?,31-/m0/s1
InChIKeyHGQFEGBFNPLSKS-RIXZZKSVSA-N
XLogP6.18
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate (CID 57303379) is methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate is CCCCC[C@@H](C=C[C@@H]1[C@@H]([C@@H](F)C=CCCCC(=O)OC)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is HGQFEGBFNPLSKS-RIXZZKSVSA-N. The full InChI is InChI=1S/C31H51FO7/c1-3-4-6-13-23(38-29-16-9-11-20-36-29)18-19-24-27(39-30-17-10-12-21-37-30)22-26(33)31(24)25(32)14-7-5-8-15-28(34)35-2/h7,14,18-19,23-27,29-31,33H,3-6,8-13,15-17,20-22H2,1-2H3/t23-,24-,25-,26-,27+,29?,30?,31-/m0/s1.
What are the key properties of methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate?
methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 554.74 g/mol, XLogP of 6.18, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 57303379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).