4,6-ditert-butylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]

C19H34O2 — CID 118144691

IUPAC4,6-ditert-butylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]
SMILESCC(C)(C)C1CC(C(C)(C)C)C2OC3(CCCCC3)OC21
InChIInChI=1S/C19H34O2/c1-17(2,3)13-12-14(18(4,5)6)16-15(13)20-19(21-16)10-8-7-9-11-19/h13-16H,7-12H2,1-6H3
InChIKeyLEGUEOWMBFKJRH-UHFFFAOYSA-N
MW294.48 g/mol
LogP5.16
Rot. Bonds

About 4,6-ditert-butylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]

4,6-ditert-butylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane] (PubChem CID 118144691) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 4,6-ditert-butylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane].

Molecular Properties

Compound Name4,6-ditert-butylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]
PubChem CID118144691
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name4,6-ditert-butylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]
SMILESCC(C)(C)C1CC(C(C)(C)C)C2OC3(CCCCC3)OC21
InChIInChI=1S/C19H34O2/c1-17(2,3)13-12-14(18(4,5)6)16-15(13)20-19(21-16)10-8-7-9-11-19/h13-16H,7-12H2,1-6H3
InChIKeyLEGUEOWMBFKJRH-UHFFFAOYSA-N
XLogP5.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,6-ditert-butylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]?
The IUPAC name of 4,6-ditert-butylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane] (CID 118144691) is 4,6-ditert-butylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane].
What is the SMILES notation for 4,6-ditert-butylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]?
The canonical SMILES for 4,6-ditert-butylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane] is CC(C)(C)C1CC(C(C)(C)C)C2OC3(CCCCC3)OC21.
What is the InChIKey of 4,6-ditert-butylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]?
The InChIKey is LEGUEOWMBFKJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O2/c1-17(2,3)13-12-14(18(4,5)6)16-15(13)20-19(21-16)10-8-7-9-11-19/h13-16H,7-12H2,1-6H3.
What are the key properties of 4,6-ditert-butylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]?
4,6-ditert-butylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane] has a molecular weight of 294.48 g/mol, XLogP of 5.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane] is sourced from PubChem (CID 118144691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).