(3aR,4R,5R,6aS)-4-[(E)-2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C24H40O6 — CID 59901510

IUPAC(3aR,4R,5R,6aS)-4-[(E)-2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCCCCC1(/C=C/[C@@H]2[C@H]3CC(O)O[C@H]3C[C@H]2OC2CCCCO2)OCCO1
InChIInChI=1S/C24H40O6/c1-2-3-4-5-7-11-24(27-14-15-28-24)12-10-18-19-16-22(25)29-21(19)17-20(18)30-23-9-6-8-13-26-23/h10,12,18-23,25H,2-9,11,13-17H2,1H3/b12-10+/t18-,19-,20-,21+,22?,23?/m1/s1
InChIKeyQMGLLEZPZWZXQW-BXERTDGBSA-N
MW424.58 g/mol
LogP4.30
Rot. Bonds10

About (3aR,4R,5R,6aS)-4-[(E)-2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3aR,4R,5R,6aS)-4-[(E)-2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 59901510) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E)-2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(E)-2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID59901510
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Name(3aR,4R,5R,6aS)-4-[(E)-2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCCCCC1(/C=C/[C@@H]2[C@H]3CC(O)O[C@H]3C[C@H]2OC2CCCCO2)OCCO1
InChIInChI=1S/C24H40O6/c1-2-3-4-5-7-11-24(27-14-15-28-24)12-10-18-19-16-22(25)29-21(19)17-20(18)30-23-9-6-8-13-26-23/h10,12,18-23,25H,2-9,11,13-17H2,1H3/b12-10+/t18-,19-,20-,21+,22?,23?/m1/s1
InChIKeyQMGLLEZPZWZXQW-BXERTDGBSA-N
XLogP4.30
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
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 (3aR,4R,5R,6aS)-4-[(E)-2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-(oxan-2-yloxy)-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 (3aR,4R,5R,6aS)-4-[(E)-2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 59901510) is (3aR,4R,5R,6aS)-4-[(E)-2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(E)-2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E)-2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CCCCCCCC1(/C=C/[C@@H]2[C@H]3CC(O)O[C@H]3C[C@H]2OC2CCCCO2)OCCO1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E)-2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is QMGLLEZPZWZXQW-BXERTDGBSA-N. The full InChI is InChI=1S/C24H40O6/c1-2-3-4-5-7-11-24(27-14-15-28-24)12-10-18-19-16-22(25)29-21(19)17-20(18)30-23-9-6-8-13-26-23/h10,12,18-23,25H,2-9,11,13-17H2,1H3/b12-10+/t18-,19-,20-,21+,22?,23?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E)-2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4R,5R,6aS)-4-[(E)-2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 424.58 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(E)-2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 59901510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).