(1R,3R,4R)-3-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol

C23H40O5 — CID 88769360

IUPAC(1R,3R,4R)-3-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol
SMILESCCCCCC/C=C(/OC1CCCCO1)[C@@H]1C[C@@H](O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C23H40O5/c1-2-3-4-5-6-11-20(27-22-12-7-9-14-25-22)19-16-18(24)17-21(19)28-23-13-8-10-15-26-23/h11,18-19,21-24H,2-10,12-17H2,1H3/b20-11+/t18-,19+,21-,22?,23?/m1/s1
InChIKeyJUGIGBPCDGEZBW-HIJSHFLESA-N
MW396.57 g/mol
LogP5.07
Rot. Bonds10

About (1R,3R,4R)-3-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol

(1R,3R,4R)-3-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol (PubChem CID 88769360) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is (1R,3R,4R)-3-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,3R,4R)-3-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol
PubChem CID88769360
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Name(1R,3R,4R)-3-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol
SMILESCCCCCC/C=C(/OC1CCCCO1)[C@@H]1C[C@@H](O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C23H40O5/c1-2-3-4-5-6-11-20(27-22-12-7-9-14-25-22)19-16-18(24)17-21(19)28-23-13-8-10-15-26-23/h11,18-19,21-24H,2-10,12-17H2,1H3/b20-11+/t18-,19+,21-,22?,23?/m1/s1
InChIKeyJUGIGBPCDGEZBW-HIJSHFLESA-N
XLogP5.07
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R)-3-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol?
The IUPAC name of (1R,3R,4R)-3-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol (CID 88769360) is (1R,3R,4R)-3-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol.
What is the SMILES notation for (1R,3R,4R)-3-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol?
The canonical SMILES for (1R,3R,4R)-3-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol is CCCCCC/C=C(/OC1CCCCO1)[C@@H]1C[C@@H](O)C[C@H]1OC1CCCCO1.
What is the InChIKey of (1R,3R,4R)-3-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol?
The InChIKey is JUGIGBPCDGEZBW-HIJSHFLESA-N. The full InChI is InChI=1S/C23H40O5/c1-2-3-4-5-6-11-20(27-22-12-7-9-14-25-22)19-16-18(24)17-21(19)28-23-13-8-10-15-26-23/h11,18-19,21-24H,2-10,12-17H2,1H3/b20-11+/t18-,19+,21-,22?,23?/m1/s1.
What are the key properties of (1R,3R,4R)-3-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol?
(1R,3R,4R)-3-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol has a molecular weight of 396.57 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R)-3-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol is sourced from PubChem (CID 88769360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).