tert-butyl 3-[(2S,3S)-5-hydroxy-4,4,5-trimethyl-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-3-yl]propanoate

C24H44O5 — CID 134998982

IUPACtert-butyl 3-[(2S,3S)-5-hydroxy-4,4,5-trimethyl-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-3-yl]propanoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1OC(C)(O)C(C)(C)[C@@H]1CCC(=O)OC(C)(C)C
InChIInChI=1S/C24H44O5/c1-15(2)17-11-10-16(3)14-19(17)27-21-18(23(7,8)24(9,26)29-21)12-13-20(25)28-22(4,5)6/h15-19,21,26H,10-14H2,1-9H3/t16-,17+,18+,19-,21-,24?/m0/s1
InChIKeyMEZLKBNLHWISEI-AWFNZEBFSA-N
MW412.61 g/mol
LogP5.29
Rot. Bonds6

About tert-butyl 3-[(2S,3S)-5-hydroxy-4,4,5-trimethyl-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-3-yl]propanoate

tert-butyl 3-[(2S,3S)-5-hydroxy-4,4,5-trimethyl-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-3-yl]propanoate (PubChem CID 134998982) has the molecular formula C24H44O5 and a molecular weight of 412.61 g/mol. Its IUPAC name is tert-butyl 3-[(2S,3S)-5-hydroxy-4,4,5-trimethyl-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-3-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2S,3S)-5-hydroxy-4,4,5-trimethyl-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-3-yl]propanoate
PubChem CID134998982
Molecular FormulaC24H44O5
Molecular Weight412.61 g/mol
Exact Mass412.32
IUPAC Nametert-butyl 3-[(2S,3S)-5-hydroxy-4,4,5-trimethyl-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-3-yl]propanoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1OC(C)(O)C(C)(C)[C@@H]1CCC(=O)OC(C)(C)C
InChIInChI=1S/C24H44O5/c1-15(2)17-11-10-16(3)14-19(17)27-21-18(23(7,8)24(9,26)29-21)12-13-20(25)28-22(4,5)6/h15-19,21,26H,10-14H2,1-9H3/t16-,17+,18+,19-,21-,24?/m0/s1
InChIKeyMEZLKBNLHWISEI-AWFNZEBFSA-N
XLogP5.29
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(2S,3S)-5-hydroxy-4,4,5-trimethyl-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S,3S)-5-hydroxy-4,4,5-trimethyl-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-3-yl]propanoate?
The IUPAC name of tert-butyl 3-[(2S,3S)-5-hydroxy-4,4,5-trimethyl-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-3-yl]propanoate (CID 134998982) is tert-butyl 3-[(2S,3S)-5-hydroxy-4,4,5-trimethyl-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-3-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(2S,3S)-5-hydroxy-4,4,5-trimethyl-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-3-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(2S,3S)-5-hydroxy-4,4,5-trimethyl-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-3-yl]propanoate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1OC(C)(O)C(C)(C)[C@@H]1CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2S,3S)-5-hydroxy-4,4,5-trimethyl-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-3-yl]propanoate?
The InChIKey is MEZLKBNLHWISEI-AWFNZEBFSA-N. The full InChI is InChI=1S/C24H44O5/c1-15(2)17-11-10-16(3)14-19(17)27-21-18(23(7,8)24(9,26)29-21)12-13-20(25)28-22(4,5)6/h15-19,21,26H,10-14H2,1-9H3/t16-,17+,18+,19-,21-,24?/m0/s1.
What are the key properties of tert-butyl 3-[(2S,3S)-5-hydroxy-4,4,5-trimethyl-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-3-yl]propanoate?
tert-butyl 3-[(2S,3S)-5-hydroxy-4,4,5-trimethyl-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-3-yl]propanoate has a molecular weight of 412.61 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S,3S)-5-hydroxy-4,4,5-trimethyl-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-3-yl]propanoate is sourced from PubChem (CID 134998982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).