tert-butyl (2S)-2-[(2R)-7-formyl-6-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxypropanoate

C17H22O6 — CID 168763170

IUPACtert-butyl (2S)-2-[(2R)-7-formyl-6-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxypropanoate
SMILESCC(C)(C)OC(=O)[C@@](C)(O)[C@H]1CCc2cc(O)c(C=O)cc2O1
InChIInChI=1S/C17H22O6/c1-16(2,3)23-15(20)17(4,21)14-6-5-10-7-12(19)11(9-18)8-13(10)22-14/h7-9,14,19,21H,5-6H2,1-4H3/t14-,17+/m1/s1
InChIKeyIMCAKSFLTZZTMF-PBHICJAKSA-N
MW322.36 g/mol
LogP1.99
Rot. Bonds3

About tert-butyl (2S)-2-[(2R)-7-formyl-6-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxypropanoate

tert-butyl (2S)-2-[(2R)-7-formyl-6-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxypropanoate (PubChem CID 168763170) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2R)-7-formyl-6-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2R)-7-formyl-6-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxypropanoate
PubChem CID168763170
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Nametert-butyl (2S)-2-[(2R)-7-formyl-6-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxypropanoate
SMILESCC(C)(C)OC(=O)[C@@](C)(O)[C@H]1CCc2cc(O)c(C=O)cc2O1
InChIInChI=1S/C17H22O6/c1-16(2,3)23-15(20)17(4,21)14-6-5-10-7-12(19)11(9-18)8-13(10)22-14/h7-9,14,19,21H,5-6H2,1-4H3/t14-,17+/m1/s1
InChIKeyIMCAKSFLTZZTMF-PBHICJAKSA-N
XLogP1.99
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2R)-7-formyl-6-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxypropanoate?
The IUPAC name of tert-butyl (2S)-2-[(2R)-7-formyl-6-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxypropanoate (CID 168763170) is tert-butyl (2S)-2-[(2R)-7-formyl-6-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxypropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2R)-7-formyl-6-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxypropanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2R)-7-formyl-6-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxypropanoate is CC(C)(C)OC(=O)[C@@](C)(O)[C@H]1CCc2cc(O)c(C=O)cc2O1.
What is the InChIKey of tert-butyl (2S)-2-[(2R)-7-formyl-6-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxypropanoate?
The InChIKey is IMCAKSFLTZZTMF-PBHICJAKSA-N. The full InChI is InChI=1S/C17H22O6/c1-16(2,3)23-15(20)17(4,21)14-6-5-10-7-12(19)11(9-18)8-13(10)22-14/h7-9,14,19,21H,5-6H2,1-4H3/t14-,17+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(2R)-7-formyl-6-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxypropanoate?
tert-butyl (2S)-2-[(2R)-7-formyl-6-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxypropanoate has a molecular weight of 322.36 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2R)-7-formyl-6-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxypropanoate is sourced from PubChem (CID 168763170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).