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

C26H46O5 — CID 170605617

IUPACtert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate;ethane;molecular hydrogen
SMILESC=C1CCC(OCC2C(C(=O)OC(C)(C)C)[C@H](C)CC23CCC(=O)COC3)CC1.CC.[H][H]
InChIInChI=1S/C24H38O5.C2H6.H2/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;1-2;/h17,19-21H,1,6-15H2,2-5H3;1-2H3;1H/t17-,20?,21?,24?;;/m1../s1
InChIKeyGFRYYYMDLJAUSI-NVRCICNVSA-N
MW438.65 g/mol
LogP5.75
Rot. Bonds4

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

tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate;ethane;molecular hydrogen (PubChem CID 170605617) has the molecular formula C26H46O5 and a molecular weight of 438.65 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate;ethane;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate;ethane;molecular hydrogen
PubChem CID170605617
Molecular FormulaC26H46O5
Molecular Weight438.65 g/mol
Exact Mass438.33
IUPAC Nametert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate;ethane;molecular hydrogen
SMILESC=C1CCC(OCC2C(C(=O)OC(C)(C)C)[C@H](C)CC23CCC(=O)COC3)CC1.CC.[H][H]
InChIInChI=1S/C24H38O5.C2H6.H2/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;1-2;/h17,19-21H,1,6-15H2,2-5H3;1-2H3;1H/t17-,20?,21?,24?;;/m1../s1
InChIKeyGFRYYYMDLJAUSI-NVRCICNVSA-N
XLogP5.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
CID 170605618

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;ethane;molecular hydrogen?
The IUPAC name of tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate;ethane;molecular hydrogen (CID 170605617) is tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate;ethane;molecular hydrogen.
What is the SMILES notation for tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate;ethane;molecular hydrogen?
The canonical SMILES for tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate;ethane;molecular hydrogen is C=C1CCC(OCC2C(C(=O)OC(C)(C)C)[C@H](C)CC23CCC(=O)COC3)CC1.CC.[H][H].
What is the InChIKey of tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate;ethane;molecular hydrogen?
The InChIKey is GFRYYYMDLJAUSI-NVRCICNVSA-N. The full InChI is InChI=1S/C24H38O5.C2H6.H2/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;1-2;/h17,19-21H,1,6-15H2,2-5H3;1-2H3;1H/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;ethane;molecular hydrogen?
tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate;ethane;molecular hydrogen has a molecular weight of 438.65 g/mol, XLogP of 5.75, 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;ethane;molecular hydrogen is sourced from PubChem (CID 170605617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).