(1R,7R)-4'-tert-butylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]

C16H28O — CID 125453967

IUPAC(1R,7R)-4'-tert-butylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]
SMILESCC(C)(C)C1CCC2(CC1)CC[C@@H]1C[C@H]1CO2
InChIInChI=1S/C16H28O/c1-15(2,3)14-5-8-16(9-6-14)7-4-12-10-13(12)11-17-16/h12-14H,4-11H2,1-3H3/t12-,13+,14?,16?/m1/s1
InChIKeyPABQVXCTTAFBMR-NNNQGMHWSA-N
MW236.40 g/mol
LogP4.41
Rot. Bonds

About (1R,7R)-4'-tert-butylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]

(1R,7R)-4'-tert-butylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane] (PubChem CID 125453967) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is (1R,7R)-4'-tert-butylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane].

Molecular Properties

Compound Name(1R,7R)-4'-tert-butylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]
PubChem CID125453967
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name(1R,7R)-4'-tert-butylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]
SMILESCC(C)(C)C1CCC2(CC1)CC[C@@H]1C[C@H]1CO2
InChIInChI=1S/C16H28O/c1-15(2,3)14-5-8-16(9-6-14)7-4-12-10-13(12)11-17-16/h12-14H,4-11H2,1-3H3/t12-,13+,14?,16?/m1/s1
InChIKeyPABQVXCTTAFBMR-NNNQGMHWSA-N
XLogP4.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,7R)-4'-tert-butylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7R)-4'-tert-butylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]?
The IUPAC name of (1R,7R)-4'-tert-butylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane] (CID 125453967) is (1R,7R)-4'-tert-butylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane].
What is the SMILES notation for (1R,7R)-4'-tert-butylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]?
The canonical SMILES for (1R,7R)-4'-tert-butylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane] is CC(C)(C)C1CCC2(CC1)CC[C@@H]1C[C@H]1CO2.
What is the InChIKey of (1R,7R)-4'-tert-butylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]?
The InChIKey is PABQVXCTTAFBMR-NNNQGMHWSA-N. The full InChI is InChI=1S/C16H28O/c1-15(2,3)14-5-8-16(9-6-14)7-4-12-10-13(12)11-17-16/h12-14H,4-11H2,1-3H3/t12-,13+,14?,16?/m1/s1.
What are the key properties of (1R,7R)-4'-tert-butylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]?
(1R,7R)-4'-tert-butylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane] has a molecular weight of 236.40 g/mol, XLogP of 4.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R)-4'-tert-butylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane] is sourced from PubChem (CID 125453967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).