2'-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexane]-1',3'-diol

C17H26O4 — CID 18182975

IUPAC2'-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexane]-1',3'-diol
SMILESOC1CC2(CCC3OC3C2)CC(O)C1C1CCC2OC2C1
InChIInChI=1S/C17H26O4/c18-10-6-17(4-3-13-15(8-17)21-13)7-11(19)16(10)9-1-2-12-14(5-9)20-12/h9-16,18-19H,1-8H2
InChIKeyBQWBUOGZJGBQCC-UHFFFAOYSA-N
MW294.39 g/mol
LogP1.62
Rot. Bonds1

About 2'-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexane]-1',3'-diol

2'-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexane]-1',3'-diol (PubChem CID 18182975) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2'-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexane]-1',3'-diol.

Molecular Properties

Compound Name2'-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexane]-1',3'-diol
PubChem CID18182975
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name2'-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexane]-1',3'-diol
SMILESOC1CC2(CCC3OC3C2)CC(O)C1C1CCC2OC2C1
InChIInChI=1S/C17H26O4/c18-10-6-17(4-3-13-15(8-17)21-13)7-11(19)16(10)9-1-2-12-14(5-9)20-12/h9-16,18-19H,1-8H2
InChIKeyBQWBUOGZJGBQCC-UHFFFAOYSA-N
XLogP1.62
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2'-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexane]-1',3'-diol?
The IUPAC name of 2'-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexane]-1',3'-diol (CID 18182975) is 2'-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexane]-1',3'-diol.
What is the SMILES notation for 2'-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexane]-1',3'-diol?
The canonical SMILES for 2'-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexane]-1',3'-diol is OC1CC2(CCC3OC3C2)CC(O)C1C1CCC2OC2C1.
What is the InChIKey of 2'-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexane]-1',3'-diol?
The InChIKey is BQWBUOGZJGBQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c18-10-6-17(4-3-13-15(8-17)21-13)7-11(19)16(10)9-1-2-12-14(5-9)20-12/h9-16,18-19H,1-8H2.
What are the key properties of 2'-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexane]-1',3'-diol?
2'-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexane]-1',3'-diol has a molecular weight of 294.39 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexane]-1',3'-diol is sourced from PubChem (CID 18182975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).