(1R,2S,3R,3aS)-1-(8-hydroxyoct-1-enyl)-3-[(2R)-oxan-2-yl]-1,2,3,3a,4,5-hexahydropentalen-2-ol

C21H34O3 — CID 57102274

IUPAC(1R,2S,3R,3aS)-1-(8-hydroxyoct-1-enyl)-3-[(2R)-oxan-2-yl]-1,2,3,3a,4,5-hexahydropentalen-2-ol
SMILESOCCCCCCC=C[C@@H]1C2=CCC[C@H]2[C@@H]([C@H]2CCCCO2)[C@H]1O
InChIInChI=1S/C21H34O3/c22-14-7-4-2-1-3-5-10-18-16-11-9-12-17(16)20(21(18)23)19-13-6-8-15-24-19/h5,10-11,17-23H,1-4,6-9,12-15H2/t17-,18-,19-,20+,21+/m1/s1
InChIKeyXWMFCONTHYKXMC-XKRYSZRTSA-N
MW334.50 g/mol
LogP4.00
Rot. Bonds8

About (1R,2S,3R,3aS)-1-(8-hydroxyoct-1-enyl)-3-[(2R)-oxan-2-yl]-1,2,3,3a,4,5-hexahydropentalen-2-ol

(1R,2S,3R,3aS)-1-(8-hydroxyoct-1-enyl)-3-[(2R)-oxan-2-yl]-1,2,3,3a,4,5-hexahydropentalen-2-ol (PubChem CID 57102274) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (1R,2S,3R,3aS)-1-(8-hydroxyoct-1-enyl)-3-[(2R)-oxan-2-yl]-1,2,3,3a,4,5-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(1R,2S,3R,3aS)-1-(8-hydroxyoct-1-enyl)-3-[(2R)-oxan-2-yl]-1,2,3,3a,4,5-hexahydropentalen-2-ol
PubChem CID57102274
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(1R,2S,3R,3aS)-1-(8-hydroxyoct-1-enyl)-3-[(2R)-oxan-2-yl]-1,2,3,3a,4,5-hexahydropentalen-2-ol
SMILESOCCCCCCC=C[C@@H]1C2=CCC[C@H]2[C@@H]([C@H]2CCCCO2)[C@H]1O
InChIInChI=1S/C21H34O3/c22-14-7-4-2-1-3-5-10-18-16-11-9-12-17(16)20(21(18)23)19-13-6-8-15-24-19/h5,10-11,17-23H,1-4,6-9,12-15H2/t17-,18-,19-,20+,21+/m1/s1
InChIKeyXWMFCONTHYKXMC-XKRYSZRTSA-N
XLogP4.00
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,3aS)-1-(8-hydroxyoct-1-enyl)-3-[(2R)-oxan-2-yl]-1,2,3,3a,4,5-hexahydropentalen-2-ol with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,3aS)-1-(8-hydroxyoct-1-enyl)-3-[(2R)-oxan-2-yl]-1,2,3,3a,4,5-hexahydropentalen-2-ol?
The IUPAC name of (1R,2S,3R,3aS)-1-(8-hydroxyoct-1-enyl)-3-[(2R)-oxan-2-yl]-1,2,3,3a,4,5-hexahydropentalen-2-ol (CID 57102274) is (1R,2S,3R,3aS)-1-(8-hydroxyoct-1-enyl)-3-[(2R)-oxan-2-yl]-1,2,3,3a,4,5-hexahydropentalen-2-ol.
What is the SMILES notation for (1R,2S,3R,3aS)-1-(8-hydroxyoct-1-enyl)-3-[(2R)-oxan-2-yl]-1,2,3,3a,4,5-hexahydropentalen-2-ol?
The canonical SMILES for (1R,2S,3R,3aS)-1-(8-hydroxyoct-1-enyl)-3-[(2R)-oxan-2-yl]-1,2,3,3a,4,5-hexahydropentalen-2-ol is OCCCCCCC=C[C@@H]1C2=CCC[C@H]2[C@@H]([C@H]2CCCCO2)[C@H]1O.
What is the InChIKey of (1R,2S,3R,3aS)-1-(8-hydroxyoct-1-enyl)-3-[(2R)-oxan-2-yl]-1,2,3,3a,4,5-hexahydropentalen-2-ol?
The InChIKey is XWMFCONTHYKXMC-XKRYSZRTSA-N. The full InChI is InChI=1S/C21H34O3/c22-14-7-4-2-1-3-5-10-18-16-11-9-12-17(16)20(21(18)23)19-13-6-8-15-24-19/h5,10-11,17-23H,1-4,6-9,12-15H2/t17-,18-,19-,20+,21+/m1/s1.
What are the key properties of (1R,2S,3R,3aS)-1-(8-hydroxyoct-1-enyl)-3-[(2R)-oxan-2-yl]-1,2,3,3a,4,5-hexahydropentalen-2-ol?
(1R,2S,3R,3aS)-1-(8-hydroxyoct-1-enyl)-3-[(2R)-oxan-2-yl]-1,2,3,3a,4,5-hexahydropentalen-2-ol has a molecular weight of 334.50 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,3aS)-1-(8-hydroxyoct-1-enyl)-3-[(2R)-oxan-2-yl]-1,2,3,3a,4,5-hexahydropentalen-2-ol is sourced from PubChem (CID 57102274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).