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

C28H46O6 — CID 70558572

IUPAC4-[(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
SMILESCCCCC(C)(C)C(/C=C/C1C2=CC(O)OC2CC1COC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C28H46O6/c1-4-5-14-28(2,3)24(34-27-11-7-9-16-31-27)13-12-21-20(17-23-22(21)18-25(29)33-23)19-32-26-10-6-8-15-30-26/h12-13,18,20-21,23-27,29H,4-11,14-17,19H2,1-3H3/b13-12+
InChIKeyUHFSUDQYEMWZTP-OUKQBFOZSA-N
MW478.67 g/mol
LogP5.49
Rot. Bonds11

About 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

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 (PubChem CID 70558572) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID70558572
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Name4-[(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
SMILESCCCCC(C)(C)C(/C=C/C1C2=CC(O)OC2CC1COC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C28H46O6/c1-4-5-14-28(2,3)24(34-27-11-7-9-16-31-27)13-12-21-20(17-23-22(21)18-25(29)33-23)19-32-26-10-6-8-15-30-26/h12-13,18,20-21,23-27,29H,4-11,14-17,19H2,1-3H3/b13-12+
InChIKeyUHFSUDQYEMWZTP-OUKQBFOZSA-N
XLogP5.49
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
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
2-(4,4-dimethyloct-1-en-3-yloxy)oxane
CID 139643960
methyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate
CID 54225808
(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
methyl 2-[2-[(3aR,4R,5R,6aS)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-3-methylsulfonyloxypropoxy]acetate
CID 10327143
(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
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
3-[8-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]propanal
CID 54545277
(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
5-[(3aR,4R,5R,6aR)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoic acid
CID 54277271

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(C)(C)C(/C=C/C1C2=CC(O)OC2CC1COC1CCCCO1)OC1CCCCO1.
What is the InChIKey of 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?
The InChIKey is UHFSUDQYEMWZTP-OUKQBFOZSA-N. The full InChI is InChI=1S/C28H46O6/c1-4-5-14-28(2,3)24(34-27-11-7-9-16-31-27)13-12-21-20(17-23-22(21)18-25(29)33-23)19-32-26-10-6-8-15-30-26/h12-13,18,20-21,23-27,29H,4-11,14-17,19H2,1-3H3/b13-12+.
What are the key properties of 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?
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 has a molecular weight of 478.67 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70558572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).