2-[6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate

C18H28O5 — CID 14854670

IUPAC2-[6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
SMILESCC(=O)OCCC1=CC2CC(OC3CCCCO3)C(CO)C2C1
InChIInChI=1S/C18H28O5/c1-12(20)21-7-5-13-8-14-10-17(16(11-19)15(14)9-13)23-18-4-2-3-6-22-18/h8,14-19H,2-7,9-11H2,1H3
InChIKeyBKCCVASCBHCYQN-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.43
Rot. Bonds6

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

2-[6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate (PubChem CID 14854670) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
PubChem CID14854670
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name2-[6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
SMILESCC(=O)OCCC1=CC2CC(OC3CCCCO3)C(CO)C2C1
InChIInChI=1S/C18H28O5/c1-12(20)21-7-5-13-8-14-10-17(16(11-19)15(14)9-13)23-18-4-2-3-6-22-18/h8,14-19H,2-7,9-11H2,1H3
InChIKeyBKCCVASCBHCYQN-UHFFFAOYSA-N
XLogP2.43
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate?
The IUPAC name of 2-[6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate (CID 14854670) is 2-[6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate.
What is the SMILES notation for 2-[6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate?
The canonical SMILES for 2-[6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate is CC(=O)OCCC1=CC2CC(OC3CCCCO3)C(CO)C2C1.
What is the InChIKey of 2-[6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate?
The InChIKey is BKCCVASCBHCYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5/c1-12(20)21-7-5-13-8-14-10-17(16(11-19)15(14)9-13)23-18-4-2-3-6-22-18/h8,14-19H,2-7,9-11H2,1H3.
What are the key properties of 2-[6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate?
2-[6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate has a molecular weight of 324.42 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(hydroxymethyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate is sourced from PubChem (CID 14854670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).