3-[(1S,2S,5S)-2-[(3S)-3-cyclopentyl-3-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-(hydroxymethyl)-5-[(2R)-oxan-2-yl]oxycyclopentyl]propan-1-ol

C27H46O6 — CID 54429772

IUPAC3-[(1S,2S,5S)-2-[(3S)-3-cyclopentyl-3-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-(hydroxymethyl)-5-[(2R)-oxan-2-yl]oxycyclopentyl]propan-1-ol
SMILESOCCC[C@@H]1[C@@H](O[C@@H]2CCCCO2)CC[C@@]1(C=C[C@@H](O[C@@H]1CCCCO1)C1CCCC1)CO
InChIInChI=1S/C27H46O6/c28-17-7-10-22-24(33-26-12-4-6-19-31-26)14-16-27(22,20-29)15-13-23(21-8-1-2-9-21)32-25-11-3-5-18-30-25/h13,15,21-26,28-29H,1-12,14,16-20H2/t22-,23-,24+,25-,26-,27+/m1/s1
InChIKeyWGQOKRQAMAQJBW-RCBCQLALSA-N
MW466.66 g/mol
LogP4.72
Rot. Bonds11

About 3-[(1S,2S,5S)-2-[(3S)-3-cyclopentyl-3-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-(hydroxymethyl)-5-[(2R)-oxan-2-yl]oxycyclopentyl]propan-1-ol

3-[(1S,2S,5S)-2-[(3S)-3-cyclopentyl-3-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-(hydroxymethyl)-5-[(2R)-oxan-2-yl]oxycyclopentyl]propan-1-ol (PubChem CID 54429772) has the molecular formula C27H46O6 and a molecular weight of 466.66 g/mol. Its IUPAC name is 3-[(1S,2S,5S)-2-[(3S)-3-cyclopentyl-3-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-(hydroxymethyl)-5-[(2R)-oxan-2-yl]oxycyclopentyl]propan-1-ol.

Molecular Properties

Compound Name3-[(1S,2S,5S)-2-[(3S)-3-cyclopentyl-3-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-(hydroxymethyl)-5-[(2R)-oxan-2-yl]oxycyclopentyl]propan-1-ol
PubChem CID54429772
Molecular FormulaC27H46O6
Molecular Weight466.66 g/mol
Exact Mass466.33
IUPAC Name3-[(1S,2S,5S)-2-[(3S)-3-cyclopentyl-3-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-(hydroxymethyl)-5-[(2R)-oxan-2-yl]oxycyclopentyl]propan-1-ol
SMILESOCCC[C@@H]1[C@@H](O[C@@H]2CCCCO2)CC[C@@]1(C=C[C@@H](O[C@@H]1CCCCO1)C1CCCC1)CO
InChIInChI=1S/C27H46O6/c28-17-7-10-22-24(33-26-12-4-6-19-31-26)14-16-27(22,20-29)15-13-23(21-8-1-2-9-21)32-25-11-3-5-18-30-25/h13,15,21-26,28-29H,1-12,14,16-20H2/t22-,23-,24+,25-,26-,27+/m1/s1
InChIKeyWGQOKRQAMAQJBW-RCBCQLALSA-N
XLogP4.72
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.66
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,5S)-2-[(3S)-3-cyclopentyl-3-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-(hydroxymethyl)-5-[(2R)-oxan-2-yl]oxycyclopentyl]propan-1-ol?
The IUPAC name of 3-[(1S,2S,5S)-2-[(3S)-3-cyclopentyl-3-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-(hydroxymethyl)-5-[(2R)-oxan-2-yl]oxycyclopentyl]propan-1-ol (CID 54429772) is 3-[(1S,2S,5S)-2-[(3S)-3-cyclopentyl-3-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-(hydroxymethyl)-5-[(2R)-oxan-2-yl]oxycyclopentyl]propan-1-ol.
What is the SMILES notation for 3-[(1S,2S,5S)-2-[(3S)-3-cyclopentyl-3-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-(hydroxymethyl)-5-[(2R)-oxan-2-yl]oxycyclopentyl]propan-1-ol?
The canonical SMILES for 3-[(1S,2S,5S)-2-[(3S)-3-cyclopentyl-3-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-(hydroxymethyl)-5-[(2R)-oxan-2-yl]oxycyclopentyl]propan-1-ol is OCCC[C@@H]1[C@@H](O[C@@H]2CCCCO2)CC[C@@]1(C=C[C@@H](O[C@@H]1CCCCO1)C1CCCC1)CO.
What is the InChIKey of 3-[(1S,2S,5S)-2-[(3S)-3-cyclopentyl-3-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-(hydroxymethyl)-5-[(2R)-oxan-2-yl]oxycyclopentyl]propan-1-ol?
The InChIKey is WGQOKRQAMAQJBW-RCBCQLALSA-N. The full InChI is InChI=1S/C27H46O6/c28-17-7-10-22-24(33-26-12-4-6-19-31-26)14-16-27(22,20-29)15-13-23(21-8-1-2-9-21)32-25-11-3-5-18-30-25/h13,15,21-26,28-29H,1-12,14,16-20H2/t22-,23-,24+,25-,26-,27+/m1/s1.
What are the key properties of 3-[(1S,2S,5S)-2-[(3S)-3-cyclopentyl-3-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-(hydroxymethyl)-5-[(2R)-oxan-2-yl]oxycyclopentyl]propan-1-ol?
3-[(1S,2S,5S)-2-[(3S)-3-cyclopentyl-3-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-(hydroxymethyl)-5-[(2R)-oxan-2-yl]oxycyclopentyl]propan-1-ol has a molecular weight of 466.66 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,5S)-2-[(3S)-3-cyclopentyl-3-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-(hydroxymethyl)-5-[(2R)-oxan-2-yl]oxycyclopentyl]propan-1-ol is sourced from PubChem (CID 54429772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).