5-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6,6-diol

C18H28O7 — CID 3925400

IUPAC5-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6,6-diol
SMILESOC1(O)C(C2COC3(CCCCC3)O2)OC2OC3(CCCCC3)OC21
InChIInChI=1S/C18H28O7/c19-18(20)13(12-11-21-16(23-12)7-3-1-4-8-16)22-15-14(18)24-17(25-15)9-5-2-6-10-17/h12-15,19-20H,1-11H2
InChIKeyXOOYXQMQBKMNDL-UHFFFAOYSA-N
MW356.42 g/mol
LogP1.54
Rot. Bonds1

About 5-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6,6-diol

5-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6,6-diol (PubChem CID 3925400) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is 5-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6,6-diol.

Molecular Properties

Compound Name5-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6,6-diol
PubChem CID3925400
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name5-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6,6-diol
SMILESOC1(O)C(C2COC3(CCCCC3)O2)OC2OC3(CCCCC3)OC21
InChIInChI=1S/C18H28O7/c19-18(20)13(12-11-21-16(23-12)7-3-1-4-8-16)22-15-14(18)24-17(25-15)9-5-2-6-10-17/h12-15,19-20H,1-11H2
InChIKeyXOOYXQMQBKMNDL-UHFFFAOYSA-N
XLogP1.54
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6,6-diol?
The IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6,6-diol (CID 3925400) is 5-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6,6-diol.
What is the SMILES notation for 5-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6,6-diol?
The canonical SMILES for 5-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6,6-diol is OC1(O)C(C2COC3(CCCCC3)O2)OC2OC3(CCCCC3)OC21.
What is the InChIKey of 5-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6,6-diol?
The InChIKey is XOOYXQMQBKMNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O7/c19-18(20)13(12-11-21-16(23-12)7-3-1-4-8-16)22-15-14(18)24-17(25-15)9-5-2-6-10-17/h12-15,19-20H,1-11H2.
What are the key properties of 5-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6,6-diol?
5-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6,6-diol has a molecular weight of 356.42 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6,6-diol is sourced from PubChem (CID 3925400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).