1-O-tert-butyl 6-O-ethyl (E,4R,5R)-5-hydroxy-4-propan-2-ylhex-2-enedioate

C15H26O5 — CID 46863122

IUPAC1-O-tert-butyl 6-O-ethyl (E,4R,5R)-5-hydroxy-4-propan-2-ylhex-2-enedioate
SMILESCCOC(=O)[C@H](O)[C@@H](/C=C/C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H26O5/c1-7-19-14(18)13(17)11(10(2)3)8-9-12(16)20-15(4,5)6/h8-11,13,17H,7H2,1-6H3/b9-8+/t11-,13+/m0/s1
InChIKeyFBNFCGSNQVKTBM-MDQMCFMNSA-N
MW286.37 g/mol
LogP2.08
Rot. Bonds6

About 1-O-tert-butyl 6-O-ethyl (E,4R,5R)-5-hydroxy-4-propan-2-ylhex-2-enedioate

1-O-tert-butyl 6-O-ethyl (E,4R,5R)-5-hydroxy-4-propan-2-ylhex-2-enedioate (PubChem CID 46863122) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-ethyl (E,4R,5R)-5-hydroxy-4-propan-2-ylhex-2-enedioate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-ethyl (E,4R,5R)-5-hydroxy-4-propan-2-ylhex-2-enedioate
PubChem CID46863122
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name1-O-tert-butyl 6-O-ethyl (E,4R,5R)-5-hydroxy-4-propan-2-ylhex-2-enedioate
SMILESCCOC(=O)[C@H](O)[C@@H](/C=C/C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H26O5/c1-7-19-14(18)13(17)11(10(2)3)8-9-12(16)20-15(4,5)6/h8-11,13,17H,7H2,1-6H3/b9-8+/t11-,13+/m0/s1
InChIKeyFBNFCGSNQVKTBM-MDQMCFMNSA-N
XLogP2.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-ethyl (E,4R,5R)-5-hydroxy-4-propan-2-ylhex-2-enedioate?
The IUPAC name of 1-O-tert-butyl 6-O-ethyl (E,4R,5R)-5-hydroxy-4-propan-2-ylhex-2-enedioate (CID 46863122) is 1-O-tert-butyl 6-O-ethyl (E,4R,5R)-5-hydroxy-4-propan-2-ylhex-2-enedioate.
What is the SMILES notation for 1-O-tert-butyl 6-O-ethyl (E,4R,5R)-5-hydroxy-4-propan-2-ylhex-2-enedioate?
The canonical SMILES for 1-O-tert-butyl 6-O-ethyl (E,4R,5R)-5-hydroxy-4-propan-2-ylhex-2-enedioate is CCOC(=O)[C@H](O)[C@@H](/C=C/C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of 1-O-tert-butyl 6-O-ethyl (E,4R,5R)-5-hydroxy-4-propan-2-ylhex-2-enedioate?
The InChIKey is FBNFCGSNQVKTBM-MDQMCFMNSA-N. The full InChI is InChI=1S/C15H26O5/c1-7-19-14(18)13(17)11(10(2)3)8-9-12(16)20-15(4,5)6/h8-11,13,17H,7H2,1-6H3/b9-8+/t11-,13+/m0/s1.
What are the key properties of 1-O-tert-butyl 6-O-ethyl (E,4R,5R)-5-hydroxy-4-propan-2-ylhex-2-enedioate?
1-O-tert-butyl 6-O-ethyl (E,4R,5R)-5-hydroxy-4-propan-2-ylhex-2-enedioate has a molecular weight of 286.37 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-ethyl (E,4R,5R)-5-hydroxy-4-propan-2-ylhex-2-enedioate is sourced from PubChem (CID 46863122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).