methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]hept-5-enoate

C34H55FO6 — CID 54237889

IUPACmethyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@@H]1[C@@H](C=C[C@@H](OC2CCCCO2)C(C)(C)CC=C(C)C)[C@H](OC2CCCCO2)C[C@H]1F
InChIInChI=1S/C34H55FO6/c1-25(2)20-21-34(3,4)30(41-33-17-11-13-23-39-33)19-18-27-26(14-8-6-7-9-15-31(36)37-5)28(35)24-29(27)40-32-16-10-12-22-38-32/h6,8,18-20,26-30,32-33H,7,9-17,21-24H2,1-5H3/t26-,27-,28-,29-,30-,32?,33?/m1/s1
InChIKeyQNWGORQHBSPIBO-VXNOZZRJSA-N
MW578.81 g/mol
LogP8.01
Rot. Bonds15

About methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]hept-5-enoate

methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]hept-5-enoate (PubChem CID 54237889) has the molecular formula C34H55FO6 and a molecular weight of 578.81 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]hept-5-enoate
PubChem CID54237889
Molecular FormulaC34H55FO6
Molecular Weight578.81 g/mol
Exact Mass578.40
IUPAC Namemethyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@@H]1[C@@H](C=C[C@@H](OC2CCCCO2)C(C)(C)CC=C(C)C)[C@H](OC2CCCCO2)C[C@H]1F
InChIInChI=1S/C34H55FO6/c1-25(2)20-21-34(3,4)30(41-33-17-11-13-23-39-33)19-18-27-26(14-8-6-7-9-15-31(36)37-5)28(35)24-29(27)40-32-16-10-12-22-38-32/h6,8,18-20,26-30,32-33H,7,9-17,21-24H2,1-5H3/t26-,27-,28-,29-,30-,32?,33?/m1/s1
InChIKeyQNWGORQHBSPIBO-VXNOZZRJSA-N
XLogP8.01
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.81
LogP ≤ 58.01
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,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]hept-5-enoate (CID 54237889) is methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]hept-5-enoate is COC(=O)CCCC=CC[C@@H]1[C@@H](C=C[C@@H](OC2CCCCO2)C(C)(C)CC=C(C)C)[C@H](OC2CCCCO2)C[C@H]1F.
What is the InChIKey of methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]hept-5-enoate?
The InChIKey is QNWGORQHBSPIBO-VXNOZZRJSA-N. The full InChI is InChI=1S/C34H55FO6/c1-25(2)20-21-34(3,4)30(41-33-17-11-13-23-39-33)19-18-27-26(14-8-6-7-9-15-31(36)37-5)28(35)24-29(27)40-32-16-10-12-22-38-32/h6,8,18-20,26-30,32-33H,7,9-17,21-24H2,1-5H3/t26-,27-,28-,29-,30-,32?,33?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]hept-5-enoate?
methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]hept-5-enoate has a molecular weight of 578.81 g/mol, XLogP of 8.01, 15 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,5R)-5-fluoro-3-(oxan-2-yloxy)-2-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 54237889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).