3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]propanoic acid

C16H22O4 — CID 12073949

IUPAC3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]propanoic acid
SMILESCc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC(=O)O)O2
InChIInChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18)/t16-/m0/s1
InChIKeyAXODOWFEFKOVSH-INIZCTEOSA-N
MW278.35 g/mol
LogP3.27
Rot. Bonds3

About 3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]propanoic acid

3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]propanoic acid (PubChem CID 12073949) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]propanoic acid
PubChem CID12073949
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]propanoic acid
SMILESCc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC(=O)O)O2
InChIInChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18)/t16-/m0/s1
InChIKeyAXODOWFEFKOVSH-INIZCTEOSA-N
XLogP3.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]propanoic acid (CID 12073949) is 3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]propanoic acid is Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC(=O)O)O2.
What is the InChIKey of 3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]propanoic acid?
The InChIKey is AXODOWFEFKOVSH-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18)/t16-/m0/s1.
What are the key properties of 3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]propanoic acid?
3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]propanoic acid is sourced from PubChem (CID 12073949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).