methyl 7-[(4R,5R)-5-[(3R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate

C31H49FO6 — CID 54548881

IUPACmethyl 7-[(4R,5R)-5-[(3R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate
SMILESCCCCC(F)[C@@H](C=C[C@@H]1C(CC=CCCCC(=O)OC)=CC[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C31H49FO6/c1-3-4-14-26(32)28(38-31-17-10-12-23-36-31)21-19-25-24(13-7-5-6-8-15-29(33)34-2)18-20-27(25)37-30-16-9-11-22-35-30/h5,7,18-19,21,25-28,30-31H,3-4,6,8-17,20,22-23H2,1-2H3/t25-,26?,27-,28-,30?,31?/m1/s1
InChIKeyZIMXFEACHKCVOZ-YTNJAEBGSA-N
MW536.73 g/mol
LogP7.13
Rot. Bonds16

About methyl 7-[(4R,5R)-5-[(3R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate

methyl 7-[(4R,5R)-5-[(3R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate (PubChem CID 54548881) has the molecular formula C31H49FO6 and a molecular weight of 536.73 g/mol. Its IUPAC name is methyl 7-[(4R,5R)-5-[(3R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(4R,5R)-5-[(3R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate
PubChem CID54548881
Molecular FormulaC31H49FO6
Molecular Weight536.73 g/mol
Exact Mass536.35
IUPAC Namemethyl 7-[(4R,5R)-5-[(3R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate
SMILESCCCCC(F)[C@@H](C=C[C@@H]1C(CC=CCCCC(=O)OC)=CC[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C31H49FO6/c1-3-4-14-26(32)28(38-31-17-10-12-23-36-31)21-19-25-24(13-7-5-6-8-15-29(33)34-2)18-20-27(25)37-30-16-9-11-22-35-30/h5,7,18-19,21,25-28,30-31H,3-4,6,8-17,20,22-23H2,1-2H3/t25-,26?,27-,28-,30?,31?/m1/s1
InChIKeyZIMXFEACHKCVOZ-YTNJAEBGSA-N
XLogP7.13
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.73
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[(4R,5R)-5-[(3R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4R,5R)-5-[(3R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate?
The IUPAC name of methyl 7-[(4R,5R)-5-[(3R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate (CID 54548881) is methyl 7-[(4R,5R)-5-[(3R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(4R,5R)-5-[(3R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate?
The canonical SMILES for methyl 7-[(4R,5R)-5-[(3R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate is CCCCC(F)[C@@H](C=C[C@@H]1C(CC=CCCCC(=O)OC)=CC[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of methyl 7-[(4R,5R)-5-[(3R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate?
The InChIKey is ZIMXFEACHKCVOZ-YTNJAEBGSA-N. The full InChI is InChI=1S/C31H49FO6/c1-3-4-14-26(32)28(38-31-17-10-12-23-36-31)21-19-25-24(13-7-5-6-8-15-29(33)34-2)18-20-27(25)37-30-16-9-11-22-35-30/h5,7,18-19,21,25-28,30-31H,3-4,6,8-17,20,22-23H2,1-2H3/t25-,26?,27-,28-,30?,31?/m1/s1.
What are the key properties of methyl 7-[(4R,5R)-5-[(3R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate?
methyl 7-[(4R,5R)-5-[(3R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate has a molecular weight of 536.73 g/mol, XLogP of 7.13, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4R,5R)-5-[(3R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 54548881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).