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

C21H34O5 — CID 22852649

IUPAC5-[(3aR,5R,6S,6aR)-6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl acetate
SMILESCC(=O)OCCCCCC1=C[C@@H]2C[C@@H](OC3CCCCO3)[C@H](CO)[C@@H]2C1
InChIInChI=1S/C21H34O5/c1-15(23)24-9-5-2-3-7-16-11-17-13-20(19(14-22)18(17)12-16)26-21-8-4-6-10-25-21/h11,17-22H,2-10,12-14H2,1H3/t17-,18-,19-,20-,21?/m1/s1
InChIKeyDRXROXSLVLTZFJ-CVNCVKFOSA-N
MW366.50 g/mol
LogP3.60
Rot. Bonds9

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

5-[(3aR,5R,6S,6aR)-6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl acetate (PubChem CID 22852649) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 5-[(3aR,5R,6S,6aR)-6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl acetate.

Molecular Properties

Compound Name5-[(3aR,5R,6S,6aR)-6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl acetate
PubChem CID22852649
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name5-[(3aR,5R,6S,6aR)-6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl acetate
SMILESCC(=O)OCCCCCC1=C[C@@H]2C[C@@H](OC3CCCCO3)[C@H](CO)[C@@H]2C1
InChIInChI=1S/C21H34O5/c1-15(23)24-9-5-2-3-7-16-11-17-13-20(19(14-22)18(17)12-16)26-21-8-4-6-10-25-21/h11,17-22H,2-10,12-14H2,1H3/t17-,18-,19-,20-,21?/m1/s1
InChIKeyDRXROXSLVLTZFJ-CVNCVKFOSA-N
XLogP3.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,5R,6S,6aR)-6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl acetate?
The IUPAC name of 5-[(3aR,5R,6S,6aR)-6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl acetate (CID 22852649) is 5-[(3aR,5R,6S,6aR)-6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl acetate.
What is the SMILES notation for 5-[(3aR,5R,6S,6aR)-6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl acetate?
The canonical SMILES for 5-[(3aR,5R,6S,6aR)-6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl acetate is CC(=O)OCCCCCC1=C[C@@H]2C[C@@H](OC3CCCCO3)[C@H](CO)[C@@H]2C1.
What is the InChIKey of 5-[(3aR,5R,6S,6aR)-6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl acetate?
The InChIKey is DRXROXSLVLTZFJ-CVNCVKFOSA-N. The full InChI is InChI=1S/C21H34O5/c1-15(23)24-9-5-2-3-7-16-11-17-13-20(19(14-22)18(17)12-16)26-21-8-4-6-10-25-21/h11,17-22H,2-10,12-14H2,1H3/t17-,18-,19-,20-,21?/m1/s1.
What are the key properties of 5-[(3aR,5R,6S,6aR)-6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl acetate?
5-[(3aR,5R,6S,6aR)-6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl acetate has a molecular weight of 366.50 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,5R,6S,6aR)-6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl acetate is sourced from PubChem (CID 22852649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).