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

C22H35F3O4 — CID 70558780

IUPAC(3aR,4S,6aR)-4-[4-methyl-1-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCC(C)(CC=C(OC1CCCCO1)[C@H]1CC[C@H]2OC(O)C[C@H]12)C(F)(F)F
InChIInChI=1S/C22H35F3O4/c1-3-4-11-21(2,22(23,24)25)12-10-18(29-20-7-5-6-13-27-20)15-8-9-17-16(15)14-19(26)28-17/h10,15-17,19-20,26H,3-9,11-14H2,1-2H3/t15-,16+,17+,19?,20?,21?/m0/s1
InChIKeyBOWGJGGJIWUJQY-IHRWMZBFSA-N
MW420.51 g/mol
LogP5.70
Rot. Bonds8

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

(3aR,4S,6aR)-4-[4-methyl-1-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 70558780) has the molecular formula C22H35F3O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (3aR,4S,6aR)-4-[4-methyl-1-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aR,4S,6aR)-4-[4-methyl-1-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID70558780
Molecular FormulaC22H35F3O4
Molecular Weight420.51 g/mol
Exact Mass420.25
IUPAC Name(3aR,4S,6aR)-4-[4-methyl-1-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCC(C)(CC=C(OC1CCCCO1)[C@H]1CC[C@H]2OC(O)C[C@H]12)C(F)(F)F
InChIInChI=1S/C22H35F3O4/c1-3-4-11-21(2,22(23,24)25)12-10-18(29-20-7-5-6-13-27-20)15-8-9-17-16(15)14-19(26)28-17/h10,15-17,19-20,26H,3-9,11-14H2,1-2H3/t15-,16+,17+,19?,20?,21?/m0/s1
InChIKeyBOWGJGGJIWUJQY-IHRWMZBFSA-N
XLogP5.70
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

4-[1-methoxy-5,5-dimethyl-3-(oxan-2-yloxy)non-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 54336157
(E,2R)-2-cyclopentyl-2-[(Z)-5-hydroxypent-3-enyl]-6-methyl-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid
CID 70558479
6a-[(4S)-4-fluoro-4-methyl-1-(oxan-2-yloxy)oct-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol
CID 56996646
(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
(3aR,4R,5R,6aS)-4-(5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 139652565
(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
2-[(2R,3S,4S)-3-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]ethanol
CID 70624262
2-(4-methyloct-1-en-4-yloxy)oxane
CID 15877491
(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
(3aR,4R,5R,6aS)-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 67906955
2-(1-iodonon-2-en-2-yloxy)oxane
CID 57013558
2-(2,2-dimethylhexoxy)oxane;ethane
CID 142212056

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aR)-4-[4-methyl-1-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3aR,4S,6aR)-4-[4-methyl-1-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 70558780) is (3aR,4S,6aR)-4-[4-methyl-1-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aR,4S,6aR)-4-[4-methyl-1-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3aR,4S,6aR)-4-[4-methyl-1-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CCCCC(C)(CC=C(OC1CCCCO1)[C@H]1CC[C@H]2OC(O)C[C@H]12)C(F)(F)F.
What is the InChIKey of (3aR,4S,6aR)-4-[4-methyl-1-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is BOWGJGGJIWUJQY-IHRWMZBFSA-N. The full InChI is InChI=1S/C22H35F3O4/c1-3-4-11-21(2,22(23,24)25)12-10-18(29-20-7-5-6-13-27-20)15-8-9-17-16(15)14-19(26)28-17/h10,15-17,19-20,26H,3-9,11-14H2,1-2H3/t15-,16+,17+,19?,20?,21?/m0/s1.
What are the key properties of (3aR,4S,6aR)-4-[4-methyl-1-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4S,6aR)-4-[4-methyl-1-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 420.51 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aR)-4-[4-methyl-1-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 70558780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).