7-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]cyclooct-5-ene-1,4-diol

C13H24O5 — CID 123317711

IUPAC7-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]cyclooct-5-ene-1,4-diol
SMILESCC(C)(C)OC(O)OC1C=CC(O)CCC(O)C1
InChIInChI=1S/C13H24O5/c1-13(2,3)18-12(16)17-11-7-6-9(14)4-5-10(15)8-11/h6-7,9-12,14-16H,4-5,8H2,1-3H3
InChIKeyPGXHYRHNAKQEHS-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.92
Rot. Bonds3

About 7-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]cyclooct-5-ene-1,4-diol

7-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]cyclooct-5-ene-1,4-diol (PubChem CID 123317711) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is 7-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]cyclooct-5-ene-1,4-diol.

Molecular Properties

Compound Name7-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]cyclooct-5-ene-1,4-diol
PubChem CID123317711
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name7-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]cyclooct-5-ene-1,4-diol
SMILESCC(C)(C)OC(O)OC1C=CC(O)CCC(O)C1
InChIInChI=1S/C13H24O5/c1-13(2,3)18-12(16)17-11-7-6-9(14)4-5-10(15)8-11/h6-7,9-12,14-16H,4-5,8H2,1-3H3
InChIKeyPGXHYRHNAKQEHS-UHFFFAOYSA-N
XLogP0.92
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]cyclooct-5-ene-1,4-diol?
The IUPAC name of 7-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]cyclooct-5-ene-1,4-diol (CID 123317711) is 7-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]cyclooct-5-ene-1,4-diol.
What is the SMILES notation for 7-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]cyclooct-5-ene-1,4-diol?
The canonical SMILES for 7-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]cyclooct-5-ene-1,4-diol is CC(C)(C)OC(O)OC1C=CC(O)CCC(O)C1.
What is the InChIKey of 7-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]cyclooct-5-ene-1,4-diol?
The InChIKey is PGXHYRHNAKQEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-13(2,3)18-12(16)17-11-7-6-9(14)4-5-10(15)8-11/h6-7,9-12,14-16H,4-5,8H2,1-3H3.
What are the key properties of 7-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]cyclooct-5-ene-1,4-diol?
7-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]cyclooct-5-ene-1,4-diol has a molecular weight of 260.33 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]cyclooct-5-ene-1,4-diol is sourced from PubChem (CID 123317711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).