methyl 5-[(3aS,5R,6R,6aS)-6-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate

C27H43FO5 — CID 18648699

IUPACmethyl 5-[(3aS,5R,6R,6aS)-6-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
SMILESCCCCC(F)C(=O)CC[C@@H]1[C@H]2CC(CCCCC(=O)OC)=C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C27H43FO5/c1-3-4-10-23(28)24(29)14-13-21-22-17-19(9-5-6-11-26(30)31-2)16-20(22)18-25(21)33-27-12-7-8-15-32-27/h16,20-23,25,27H,3-15,17-18H2,1-2H3/t20-,21+,22-,23?,25+,27?/m0/s1
InChIKeyWTSDRDDGEMWEKM-YOFLFJLGSA-N
MW466.63 g/mol
LogP6.09
Rot. Bonds14

About methyl 5-[(3aS,5R,6R,6aS)-6-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate

methyl 5-[(3aS,5R,6R,6aS)-6-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate (PubChem CID 18648699) has the molecular formula C27H43FO5 and a molecular weight of 466.63 g/mol. Its IUPAC name is methyl 5-[(3aS,5R,6R,6aS)-6-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,5R,6R,6aS)-6-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
PubChem CID18648699
Molecular FormulaC27H43FO5
Molecular Weight466.63 g/mol
Exact Mass466.31
IUPAC Namemethyl 5-[(3aS,5R,6R,6aS)-6-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
SMILESCCCCC(F)C(=O)CC[C@@H]1[C@H]2CC(CCCCC(=O)OC)=C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C27H43FO5/c1-3-4-10-23(28)24(29)14-13-21-22-17-19(9-5-6-11-26(30)31-2)16-20(22)18-25(21)33-27-12-7-8-15-32-27/h16,20-23,25,27H,3-15,17-18H2,1-2H3/t20-,21+,22-,23?,25+,27?/m0/s1
InChIKeyWTSDRDDGEMWEKM-YOFLFJLGSA-N
XLogP6.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[(3aS,5R,6R,6aS)-6-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate with MolForge

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Related Compounds

methyl 5-[(3aR,5R,6R,6aR)-6-(1-hydroxy-4-methyloct-1-en-6-ynyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 67770222
5-[(3aR,5R,6R,6aR)-6-[4-cyclopentyl-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 57102126
methyl 5-[(3aR,5R,6S,6aS)-5-(oxan-2-yloxy)-6-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
CID 54497343
2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
CID 54182530
methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 5282235
2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
CID 14854668
methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 21038434
methyl 4-[6-(dimethoxymethyl)-5-(oxan-2-yloxy)-3-oxo-2,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]butanoate
CID 57320122
methyl 7-[2-(2-tert-butylsilyloxypropan-2-yl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-5-hydroxyheptanoate
CID 123263619
methyl 7-[(2R)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59550261
methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-2-oct-1-enyl-3-(oxan-2-yloxy)cyclopentyl]-5-methylhept-5-enoate
CID 56991013
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11729034

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,5R,6R,6aS)-6-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
The IUPAC name of methyl 5-[(3aS,5R,6R,6aS)-6-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate (CID 18648699) is methyl 5-[(3aS,5R,6R,6aS)-6-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[(3aS,5R,6R,6aS)-6-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
The canonical SMILES for methyl 5-[(3aS,5R,6R,6aS)-6-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate is CCCCC(F)C(=O)CC[C@@H]1[C@H]2CC(CCCCC(=O)OC)=C[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of methyl 5-[(3aS,5R,6R,6aS)-6-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
The InChIKey is WTSDRDDGEMWEKM-YOFLFJLGSA-N. The full InChI is InChI=1S/C27H43FO5/c1-3-4-10-23(28)24(29)14-13-21-22-17-19(9-5-6-11-26(30)31-2)16-20(22)18-25(21)33-27-12-7-8-15-32-27/h16,20-23,25,27H,3-15,17-18H2,1-2H3/t20-,21+,22-,23?,25+,27?/m0/s1.
What are the key properties of methyl 5-[(3aS,5R,6R,6aS)-6-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
methyl 5-[(3aS,5R,6R,6aS)-6-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate has a molecular weight of 466.63 g/mol, XLogP of 6.09, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aS,5R,6R,6aS)-6-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate is sourced from PubChem (CID 18648699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).