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

C33H55FO6 — CID 56629839

IUPACmethyl 7-[(1R,2R,3R,5S)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCCCCC(C)(C)[C@@H](C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@@H](F)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C33H55FO6/c1-5-6-21-33(2,3)29(40-32-18-12-14-23-38-32)20-19-26-25(15-9-7-8-10-16-30(35)36-4)27(34)24-28(26)39-31-17-11-13-22-37-31/h7,9,19-20,25-29,31-32H,5-6,8,10-18,21-24H2,1-4H3/t25-,26-,27+,28-,29-,31?,32?/m1/s1
InChIKeyKXLVQMYZKZQSLL-HVVZHMCCSA-N
MW566.80 g/mol
LogP7.85
Rot. Bonds16

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

methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 56629839) has the molecular formula C33H55FO6 and a molecular weight of 566.80 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
PubChem CID56629839
Molecular FormulaC33H55FO6
Molecular Weight566.80 g/mol
Exact Mass566.40
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCCCCC(C)(C)[C@@H](C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@@H](F)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C33H55FO6/c1-5-6-21-33(2,3)29(40-32-18-12-14-23-38-32)20-19-26-25(15-9-7-8-10-16-30(35)36-4)27(34)24-28(26)39-31-17-11-13-22-37-31/h7,9,19-20,25-29,31-32H,5-6,8,10-18,21-24H2,1-4H3/t25-,26-,27+,28-,29-,31?,32?/m1/s1
InChIKeyKXLVQMYZKZQSLL-HVVZHMCCSA-N
XLogP7.85
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.80
LogP ≤ 57.85
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-[(1R,2R,3R,5S)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 56629839) is methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is CCCCC(C)(C)[C@@H](C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@@H](F)C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The InChIKey is KXLVQMYZKZQSLL-HVVZHMCCSA-N. The full InChI is InChI=1S/C33H55FO6/c1-5-6-21-33(2,3)29(40-32-18-12-14-23-38-32)20-19-26-25(15-9-7-8-10-16-30(35)36-4)27(34)24-28(26)39-31-17-11-13-22-37-31/h7,9,19-20,25-29,31-32H,5-6,8,10-18,21-24H2,1-4H3/t25-,26-,27+,28-,29-,31?,32?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 566.80 g/mol, XLogP of 7.85, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-fluoro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 56629839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).