tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate

C24H38O5 — CID 170605618

IUPACtert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate
SMILESC=C1CCC(OCC2C(C(=O)OC(C)(C)C)[C@H](C)CC23CCC(=O)COC3)CC1
InChIInChI=1S/C24H38O5/c1-16-6-8-19(9-7-16)28-14-20-21(22(26)29-23(3,4)5)17(2)12-24(20)11-10-18(25)13-27-15-24/h17,19-21H,1,6-15H2,2-5H3/t17-,20?,21?,24?/m1/s1
InChIKeyVCNOFPAWQGMYOW-ODRTWGCCSA-N
MW406.56 g/mol
LogP4.48
Rot. Bonds4

About tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate

tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate (PubChem CID 170605618) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate
PubChem CID170605618
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Nametert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate
SMILESC=C1CCC(OCC2C(C(=O)OC(C)(C)C)[C@H](C)CC23CCC(=O)COC3)CC1
InChIInChI=1S/C24H38O5/c1-16-6-8-19(9-7-16)28-14-20-21(22(26)29-23(3,4)5)17(2)12-24(20)11-10-18(25)13-27-15-24/h17,19-21H,1,6-15H2,2-5H3/t17-,20?,21?,24?/m1/s1
InChIKeyVCNOFPAWQGMYOW-ODRTWGCCSA-N
XLogP4.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetate
CID 56647044
tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate;ethane;molecular hydrogen
CID 170605617

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate?
The IUPAC name of tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate (CID 170605618) is tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate is C=C1CCC(OCC2C(C(=O)OC(C)(C)C)[C@H](C)CC23CCC(=O)COC3)CC1.
What is the InChIKey of tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate?
The InChIKey is VCNOFPAWQGMYOW-ODRTWGCCSA-N. The full InChI is InChI=1S/C24H38O5/c1-16-6-8-19(9-7-16)28-14-20-21(22(26)29-23(3,4)5)17(2)12-24(20)11-10-18(25)13-27-15-24/h17,19-21H,1,6-15H2,2-5H3/t17-,20?,21?,24?/m1/s1.
What are the key properties of tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate?
tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate has a molecular weight of 406.56 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate is sourced from PubChem (CID 170605618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).