(3S,3aS,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C23H39FO4 — CID 70434999

IUPAC(3S,3aS,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCC(C)(C)[C@@H](C=C[C@@H]1[C@H]2[C@H](C[C@H]1C)OC(O)[C@H]2F)OC1CCCCO1
InChIInChI=1S/C23H39FO4/c1-5-6-12-23(3,4)18(28-19-9-7-8-13-26-19)11-10-16-15(2)14-17-20(16)21(24)22(25)27-17/h10-11,15-22,25H,5-9,12-14H2,1-4H3/t15-,16+,17+,18-,19?,20+,21+,22?/m1/s1
InChIKeyWIIOSFLGHLJCRT-YTNXNKDDSA-N
MW398.56 g/mol
LogP5.00
Rot. Bonds8

About (3S,3aS,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3S,3aS,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 70434999) has the molecular formula C23H39FO4 and a molecular weight of 398.56 g/mol. Its IUPAC name is (3S,3aS,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3S,3aS,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID70434999
Molecular FormulaC23H39FO4
Molecular Weight398.56 g/mol
Exact Mass398.28
IUPAC Name(3S,3aS,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCC(C)(C)[C@@H](C=C[C@@H]1[C@H]2[C@H](C[C@H]1C)OC(O)[C@H]2F)OC1CCCCO1
InChIInChI=1S/C23H39FO4/c1-5-6-12-23(3,4)18(28-19-9-7-8-13-26-19)11-10-16-15(2)14-17-20(16)21(24)22(25)27-17/h10-11,15-22,25H,5-9,12-14H2,1-4H3/t15-,16+,17+,18-,19?,20+,21+,22?/m1/s1
InChIKeyWIIOSFLGHLJCRT-YTNXNKDDSA-N
XLogP5.00
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aS,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3S,3aS,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 70434999) is (3S,3aS,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3S,3aS,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3S,3aS,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CCCCC(C)(C)[C@@H](C=C[C@@H]1[C@H]2[C@H](C[C@H]1C)OC(O)[C@H]2F)OC1CCCCO1.
What is the InChIKey of (3S,3aS,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is WIIOSFLGHLJCRT-YTNXNKDDSA-N. The full InChI is InChI=1S/C23H39FO4/c1-5-6-12-23(3,4)18(28-19-9-7-8-13-26-19)11-10-16-15(2)14-17-20(16)21(24)22(25)27-17/h10-11,15-22,25H,5-9,12-14H2,1-4H3/t15-,16+,17+,18-,19?,20+,21+,22?/m1/s1.
What are the key properties of (3S,3aS,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3S,3aS,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 398.56 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 70434999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).