(3R,4R)-1-[(2S,3aR,4S,5R,6aS)-5-methyl-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol

C21H39FO2 — CID 57321713

IUPAC(3R,4R)-1-[(2S,3aR,4S,5R,6aS)-5-methyl-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol
SMILESCCCCC[C@H]1C[C@@H]2[C@@H](CC[C@@H](O)[C@H](F)CCCC)[C@H](C)C[C@@H]2O1
InChIInChI=1S/C21H39FO2/c1-4-6-8-9-16-14-18-17(15(3)13-21(18)24-16)11-12-20(23)19(22)10-7-5-2/h15-21,23H,4-14H2,1-3H3/t15-,16+,17+,18-,19-,20-,21+/m1/s1
InChIKeyRMEIWFJDXMGGJQ-QUEWWNOUSA-N
MW342.54 g/mol
LogP5.67
Rot. Bonds11

About (3R,4R)-1-[(2S,3aR,4S,5R,6aS)-5-methyl-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol

(3R,4R)-1-[(2S,3aR,4S,5R,6aS)-5-methyl-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol (PubChem CID 57321713) has the molecular formula C21H39FO2 and a molecular weight of 342.54 g/mol. Its IUPAC name is (3R,4R)-1-[(2S,3aR,4S,5R,6aS)-5-methyl-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(2S,3aR,4S,5R,6aS)-5-methyl-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol
PubChem CID57321713
Molecular FormulaC21H39FO2
Molecular Weight342.54 g/mol
Exact Mass342.29
IUPAC Name(3R,4R)-1-[(2S,3aR,4S,5R,6aS)-5-methyl-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol
SMILESCCCCC[C@H]1C[C@@H]2[C@@H](CC[C@@H](O)[C@H](F)CCCC)[C@H](C)C[C@@H]2O1
InChIInChI=1S/C21H39FO2/c1-4-6-8-9-16-14-18-17(15(3)13-21(18)24-16)11-12-20(23)19(22)10-7-5-2/h15-21,23H,4-14H2,1-3H3/t15-,16+,17+,18-,19-,20-,21+/m1/s1
InChIKeyRMEIWFJDXMGGJQ-QUEWWNOUSA-N
XLogP5.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.54
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,4R)-1-[(2S,3aR,4S,5R,6aS)-5-methyl-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[(4S)-2-(1-bromopentyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol
CID 59963484
2-Propan-2-yl-5-[2-[3-(4,4,4-trifluoro-2-methylbutoxy)cyclopentyl]propyl]cyclopentan-1-ol
CID 155087090
1-[2-(1-bromopentyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol
CID 20672746
(3R)-1-[(3aR,4R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-dimethyloctan-3-ol
CID 56617457
(3S)-1-[(1S,4R,5S)-5-(7-hydroxyheptyl)-2-oxabicyclo[2.2.1]heptan-6-yl]octan-3-ol
CID 59072928
[(3aR,4S,5R,6aS)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]methanol
CID 59227566
(3aR,4R,5S,6aR)-4-ethyl-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol
CID 60114672
(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoctyl]-2-(5-methylhexyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
CID 70942803
(2R)-4-[(2R,3S,3aR,4R,6aS)-3,4,5,5-tetramethyl-4-propan-2-yl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-2-methylbutan-1-ol
CID 71207455
(3S)-1-[(1R,4S,5S)-5-(7-hydroxyheptyl)-2-oxabicyclo[2.2.1]heptan-6-yl]octan-3-ol
CID 91004701
(3S)-1-[(1R,4S,5S)-5-(7-hydroxyheptyl)-2-oxabicyclo[2.2.1]heptan-6-yl]octan-3-ol;methane
CID 157613156
2,2,3,4-Tetramethyl-3-[4-(2,2,3,3,4-pentamethyl-4-propan-2-ylcyclopentyl)oxybutan-2-yl]cyclopentan-1-ol
CID 166948804

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(2S,3aR,4S,5R,6aS)-5-methyl-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol?
The IUPAC name of (3R,4R)-1-[(2S,3aR,4S,5R,6aS)-5-methyl-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol (CID 57321713) is (3R,4R)-1-[(2S,3aR,4S,5R,6aS)-5-methyl-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol.
What is the SMILES notation for (3R,4R)-1-[(2S,3aR,4S,5R,6aS)-5-methyl-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol?
The canonical SMILES for (3R,4R)-1-[(2S,3aR,4S,5R,6aS)-5-methyl-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol is CCCCC[C@H]1C[C@@H]2[C@@H](CC[C@@H](O)[C@H](F)CCCC)[C@H](C)C[C@@H]2O1.
What is the InChIKey of (3R,4R)-1-[(2S,3aR,4S,5R,6aS)-5-methyl-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol?
The InChIKey is RMEIWFJDXMGGJQ-QUEWWNOUSA-N. The full InChI is InChI=1S/C21H39FO2/c1-4-6-8-9-16-14-18-17(15(3)13-21(18)24-16)11-12-20(23)19(22)10-7-5-2/h15-21,23H,4-14H2,1-3H3/t15-,16+,17+,18-,19-,20-,21+/m1/s1.
What are the key properties of (3R,4R)-1-[(2S,3aR,4S,5R,6aS)-5-methyl-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol?
(3R,4R)-1-[(2S,3aR,4S,5R,6aS)-5-methyl-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol has a molecular weight of 342.54 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(2S,3aR,4S,5R,6aS)-5-methyl-2-pentyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluorooctan-3-ol is sourced from PubChem (CID 57321713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).