(3S,3aS,4R,5R,6aS)-3-fluoro-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C25H39FO6 — CID 57160708

IUPAC(3S,3aS,4R,5R,6aS)-3-fluoro-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC[C@@H](C=C[C@H]1C[C@@H]2OC(=O)[C@@H](F)[C@@H]2[C@@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C25H39FO6/c1-2-3-4-9-18(30-20-10-5-7-14-28-20)13-12-17-16-19-22(23(26)25(27)31-19)24(17)32-21-11-6-8-15-29-21/h12-13,17-24H,2-11,14-16H2,1H3/t17-,18-,19-,20?,21?,22+,23-,24+/m0/s1
InChIKeyMUQQTBOLDHTJOY-CFHBPPOQSA-N
MW454.58 g/mol
LogP4.85
Rot. Bonds10

About (3S,3aS,4R,5R,6aS)-3-fluoro-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3S,3aS,4R,5R,6aS)-3-fluoro-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 57160708) has the molecular formula C25H39FO6 and a molecular weight of 454.58 g/mol. Its IUPAC name is (3S,3aS,4R,5R,6aS)-3-fluoro-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,4R,5R,6aS)-3-fluoro-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID57160708
Molecular FormulaC25H39FO6
Molecular Weight454.58 g/mol
Exact Mass454.27
IUPAC Name(3S,3aS,4R,5R,6aS)-3-fluoro-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC[C@@H](C=C[C@H]1C[C@@H]2OC(=O)[C@@H](F)[C@@H]2[C@@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C25H39FO6/c1-2-3-4-9-18(30-20-10-5-7-14-28-20)13-12-17-16-19-22(23(26)25(27)31-19)24(17)32-21-11-6-8-15-29-21/h12-13,17-24H,2-11,14-16H2,1H3/t17-,18-,19-,20?,21?,22+,23-,24+/m0/s1
InChIKeyMUQQTBOLDHTJOY-CFHBPPOQSA-N
XLogP4.85
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.85
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 (3S,3aS,4R,5R,6aS)-3-fluoro-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

(5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one
CID 56634740
(1R,3R,4R)-2-methylidene-4-(oxan-2-yloxy)-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol
CID 57290182
(3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70179407
2-[(E,4R)-dodec-2-en-4-yl]oxyoxane
CID 102392946
(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
CID 10322132
(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 86332214
(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 71463687
2-oct-1-en-3-yloxyoxane
CID 10727282
methyl (5E)-5-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 70409256
(Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-enal
CID 15518062
[(1R,2R,2'S,3aR,6aS)-2-(oxan-2-yloxy)-1-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]spiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,3'-oxirane]-2'-yl]methanol
CID 11754832
tributyl-[3-(oxan-2-yloxy)undec-1-enyl]stannane
CID 67865469

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4R,5R,6aS)-3-fluoro-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3S,3aS,4R,5R,6aS)-3-fluoro-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 57160708) is (3S,3aS,4R,5R,6aS)-3-fluoro-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3S,3aS,4R,5R,6aS)-3-fluoro-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3S,3aS,4R,5R,6aS)-3-fluoro-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC[C@@H](C=C[C@H]1C[C@@H]2OC(=O)[C@@H](F)[C@@H]2[C@@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of (3S,3aS,4R,5R,6aS)-3-fluoro-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is MUQQTBOLDHTJOY-CFHBPPOQSA-N. The full InChI is InChI=1S/C25H39FO6/c1-2-3-4-9-18(30-20-10-5-7-14-28-20)13-12-17-16-19-22(23(26)25(27)31-19)24(17)32-21-11-6-8-15-29-21/h12-13,17-24H,2-11,14-16H2,1H3/t17-,18-,19-,20?,21?,22+,23-,24+/m0/s1.
What are the key properties of (3S,3aS,4R,5R,6aS)-3-fluoro-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3S,3aS,4R,5R,6aS)-3-fluoro-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 454.58 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4R,5R,6aS)-3-fluoro-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 57160708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).