2-[(3aR,5S,6R,6aR)-5-(oxan-2-yloxy)-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol

C21H34O5 — CID 22852586

IUPAC2-[(3aR,5S,6R,6aR)-5-(oxan-2-yloxy)-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol
SMILESOCCC1=C[C@@H]2C[C@H](OC3CCCCO3)[C@@H](COC3CCCCO3)[C@@H]2C1
InChIInChI=1S/C21H34O5/c22-8-7-15-11-16-13-19(26-21-6-2-4-10-24-21)18(17(16)12-15)14-25-20-5-1-3-9-23-20/h11,16-22H,1-10,12-14H2/t16-,17-,18+,19+,20?,21?/m1/s1
InChIKeyHSHLTFVTVKZVMZ-HUGKTBSJSA-N
MW366.50 g/mol
LogP3.41
Rot. Bonds7

About 2-[(3aR,5S,6R,6aR)-5-(oxan-2-yloxy)-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol

2-[(3aR,5S,6R,6aR)-5-(oxan-2-yloxy)-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol (PubChem CID 22852586) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 2-[(3aR,5S,6R,6aR)-5-(oxan-2-yloxy)-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol.

Molecular Properties

Compound Name2-[(3aR,5S,6R,6aR)-5-(oxan-2-yloxy)-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol
PubChem CID22852586
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name2-[(3aR,5S,6R,6aR)-5-(oxan-2-yloxy)-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol
SMILESOCCC1=C[C@@H]2C[C@H](OC3CCCCO3)[C@@H](COC3CCCCO3)[C@@H]2C1
InChIInChI=1S/C21H34O5/c22-8-7-15-11-16-13-19(26-21-6-2-4-10-24-21)18(17(16)12-15)14-25-20-5-1-3-9-23-20/h11,16-22H,1-10,12-14H2/t16-,17-,18+,19+,20?,21?/m1/s1
InChIKeyHSHLTFVTVKZVMZ-HUGKTBSJSA-N
XLogP3.41
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3aR,5S,6R,6aR)-5-(oxan-2-yloxy)-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5S,6R,6aR)-5-(oxan-2-yloxy)-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol?
The IUPAC name of 2-[(3aR,5S,6R,6aR)-5-(oxan-2-yloxy)-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol (CID 22852586) is 2-[(3aR,5S,6R,6aR)-5-(oxan-2-yloxy)-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol.
What is the SMILES notation for 2-[(3aR,5S,6R,6aR)-5-(oxan-2-yloxy)-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol?
The canonical SMILES for 2-[(3aR,5S,6R,6aR)-5-(oxan-2-yloxy)-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol is OCCC1=C[C@@H]2C[C@H](OC3CCCCO3)[C@@H](COC3CCCCO3)[C@@H]2C1.
What is the InChIKey of 2-[(3aR,5S,6R,6aR)-5-(oxan-2-yloxy)-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol?
The InChIKey is HSHLTFVTVKZVMZ-HUGKTBSJSA-N. The full InChI is InChI=1S/C21H34O5/c22-8-7-15-11-16-13-19(26-21-6-2-4-10-24-21)18(17(16)12-15)14-25-20-5-1-3-9-23-20/h11,16-22H,1-10,12-14H2/t16-,17-,18+,19+,20?,21?/m1/s1.
What are the key properties of 2-[(3aR,5S,6R,6aR)-5-(oxan-2-yloxy)-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol?
2-[(3aR,5S,6R,6aR)-5-(oxan-2-yloxy)-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol has a molecular weight of 366.50 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5S,6R,6aR)-5-(oxan-2-yloxy)-6-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol is sourced from PubChem (CID 22852586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).