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

C22H37FO4 — CID 18600712

IUPAC(3R,3aS,4S,6aR)-4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCC(C)(C)C(/C=C/[C@@H]1CC[C@H]2OC(O)[C@H](F)[C@@H]12)OC1CCCCO1
InChIInChI=1S/C22H37FO4/c1-4-5-13-22(2,3)17(27-18-8-6-7-14-25-18)12-10-15-9-11-16-19(15)20(23)21(24)26-16/h10,12,15-21,24H,4-9,11,13-14H2,1-3H3/b12-10+/t15-,16+,17?,18?,19-,20+,21?/m0/s1
InChIKeyAAPZTFYMVZYRPF-MKUGGYSSSA-N
MW384.53 g/mol
LogP4.75
Rot. Bonds8

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

(3R,3aS,4S,6aR)-4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 18600712) has the molecular formula C22H37FO4 and a molecular weight of 384.53 g/mol. Its IUPAC name is (3R,3aS,4S,6aR)-4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3R,3aS,4S,6aR)-4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID18600712
Molecular FormulaC22H37FO4
Molecular Weight384.53 g/mol
Exact Mass384.27
IUPAC Name(3R,3aS,4S,6aR)-4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCC(C)(C)C(/C=C/[C@@H]1CC[C@H]2OC(O)[C@H](F)[C@@H]12)OC1CCCCO1
InChIInChI=1S/C22H37FO4/c1-4-5-13-22(2,3)17(27-18-8-6-7-14-25-18)12-10-15-9-11-16-19(15)20(23)21(24)26-16/h10,12,15-21,24H,4-9,11,13-14H2,1-3H3/b12-10+/t15-,16+,17?,18?,19-,20+,21?/m0/s1
InChIKeyAAPZTFYMVZYRPF-MKUGGYSSSA-N
XLogP4.75
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 18600713
(3R,3aR,4R)-3-fluoro-4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 70434470
(3R,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 54227241
(2R,3aR,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 54115876
2-(4,4-dimethyloct-1-en-3-yloxy)oxane
CID 139643960
4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxymethyl)-4,5,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-ol
CID 70558572
4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70524828
3-[8-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]propanal
CID 54545277
methyl 5-[(3aR,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-yl]-5-iodopentanoate
CID 70435151
methyl 5-[(3R,3aR,4R,5R,6aS)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
CID 70435038
2-[3-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]acetaldehyde
CID 88809022
(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoic acid
CID 70540149

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,6aR)-4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3R,3aS,4S,6aR)-4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 18600712) is (3R,3aS,4S,6aR)-4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3R,3aS,4S,6aR)-4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3R,3aS,4S,6aR)-4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CCCCC(C)(C)C(/C=C/[C@@H]1CC[C@H]2OC(O)[C@H](F)[C@@H]12)OC1CCCCO1.
What is the InChIKey of (3R,3aS,4S,6aR)-4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is AAPZTFYMVZYRPF-MKUGGYSSSA-N. The full InChI is InChI=1S/C22H37FO4/c1-4-5-13-22(2,3)17(27-18-8-6-7-14-25-18)12-10-15-9-11-16-19(15)20(23)21(24)26-16/h10,12,15-21,24H,4-9,11,13-14H2,1-3H3/b12-10+/t15-,16+,17?,18?,19-,20+,21?/m0/s1.
What are the key properties of (3R,3aS,4S,6aR)-4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3R,3aS,4S,6aR)-4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 384.53 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,6aR)-4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 18600712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).