5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(2-methylpropoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]

C22H36O6 — CID 3507612

IUPAC5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(2-methylpropoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
SMILESCC(C)COC1C(C2COC3(CCCCC3)O2)OC2OC3(CCCCC3)OC21
InChIInChI=1S/C22H36O6/c1-15(2)13-23-18-17(16-14-24-21(26-16)9-5-3-6-10-21)25-20-19(18)27-22(28-20)11-7-4-8-12-22/h15-20H,3-14H2,1-2H3
InChIKeyDSAJOXMMUNNHIK-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.90
Rot. Bonds4

About 5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(2-methylpropoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]

5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(2-methylpropoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] (PubChem CID 3507612) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is 5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(2-methylpropoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane].

Molecular Properties

Compound Name5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(2-methylpropoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
PubChem CID3507612
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(2-methylpropoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
SMILESCC(C)COC1C(C2COC3(CCCCC3)O2)OC2OC3(CCCCC3)OC21
InChIInChI=1S/C22H36O6/c1-15(2)13-23-18-17(16-14-24-21(26-16)9-5-3-6-10-21)25-20-19(18)27-22(28-20)11-7-4-8-12-22/h15-20H,3-14H2,1-2H3
InChIKeyDSAJOXMMUNNHIK-UHFFFAOYSA-N
XLogP3.90
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(2-methylpropoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
The IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(2-methylpropoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] (CID 3507612) is 5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(2-methylpropoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane].
What is the SMILES notation for 5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(2-methylpropoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
The canonical SMILES for 5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(2-methylpropoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] is CC(C)COC1C(C2COC3(CCCCC3)O2)OC2OC3(CCCCC3)OC21.
What is the InChIKey of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(2-methylpropoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
The InChIKey is DSAJOXMMUNNHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O6/c1-15(2)13-23-18-17(16-14-24-21(26-16)9-5-3-6-10-21)25-20-19(18)27-22(28-20)11-7-4-8-12-22/h15-20H,3-14H2,1-2H3.
What are the key properties of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(2-methylpropoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(2-methylpropoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] has a molecular weight of 396.52 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(2-methylpropoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] is sourced from PubChem (CID 3507612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).