(2S)-2-[3-hydroxy-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C23H28O5 — CID 121364332

IUPAC(2S)-2-[3-hydroxy-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(O)c(-c2ccc3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H28O5/c1-13-8-10-17(24)20(19(13)21(22(25)26)28-23(3,4)5)16-9-11-18-15(14(16)2)7-6-12-27-18/h8-11,21,24H,6-7,12H2,1-5H3,(H,25,26)/t21-/m0/s1
InChIKeyVEQSPGBVWRJJEL-NRFANRHFSA-N
MW384.47 g/mol
LogP4.94
Rot. Bonds4

About (2S)-2-[3-hydroxy-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[3-hydroxy-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 121364332) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is (2S)-2-[3-hydroxy-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[3-hydroxy-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID121364332
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name(2S)-2-[3-hydroxy-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(O)c(-c2ccc3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H28O5/c1-13-8-10-17(24)20(19(13)21(22(25)26)28-23(3,4)5)16-9-11-18-15(14(16)2)7-6-12-27-18/h8-11,21,24H,6-7,12H2,1-5H3,(H,25,26)/t21-/m0/s1
InChIKeyVEQSPGBVWRJJEL-NRFANRHFSA-N
XLogP4.94
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5,8-dimethyl-7-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187780
2-[1-(3-methoxy-4-methylbenzoyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 153431189
(2S)-2-[1-(4-methoxy-3-methylphenyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 139488913
2-[(2-methylpropan-2-yl)oxy]-2-[2,4,5-trimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(naphthalen-1-ylsulfonylamino)phenyl]acetic acid
CID 78109282
(2S)-2-[1-(4-chloro-2-methoxybenzoyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 139488977
(2S)-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-cyclopropyloxyacetic acid;methyl (2S)-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-cyclopropyloxyacetate;methyl (2S)-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-ethenoxyacetate;methyl (2S)-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-hydroxyacetate;methyl (2S)-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 158495628
2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 78038948
2-[1-[(4-fluoro-2-methylphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 78036893
2-[6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(oxan-4-ylmethyl)-7-oxopyrrolo[2,3-c]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71535973
(2S)-2-[1-(8-hydroxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129163445
(2S)-2-[7-(2-fluoroethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71596581
2-[3-(2-cyclopropylcyclopropyl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123239160

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-hydroxy-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[3-hydroxy-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 121364332) is (2S)-2-[3-hydroxy-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[3-hydroxy-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[3-hydroxy-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(O)c(-c2ccc3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[3-hydroxy-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is VEQSPGBVWRJJEL-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28O5/c1-13-8-10-17(24)20(19(13)21(22(25)26)28-23(3,4)5)16-9-11-18-15(14(16)2)7-6-12-27-18/h8-11,21,24H,6-7,12H2,1-5H3,(H,25,26)/t21-/m0/s1.
What are the key properties of (2S)-2-[3-hydroxy-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[3-hydroxy-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 384.47 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-hydroxy-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 121364332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).