(E)-3-[(7R,8R)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8H-isochromen-3-yl]prop-2-enoic acid

C21H26O7 — CID 101316985

IUPAC(E)-3-[(7R,8R)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8H-isochromen-3-yl]prop-2-enoic acid
SMILESCC[C@H](C)C[C@H](C)C(=O)O[C@@H]1C2=COC(/C=C/C(=O)O)=CC2=CC(=O)[C@]1(C)O
InChIInChI=1S/C21H26O7/c1-5-12(2)8-13(3)20(25)28-19-16-11-27-15(6-7-18(23)24)9-14(16)10-17(22)21(19,4)26/h6-7,9-13,19,26H,5,8H2,1-4H3,(H,23,24)/b7-6+/t12-,13-,19+,21-/m0/s1
InChIKeyRLICWTXAOKQGIK-SNHOBTOISA-N
MW390.43 g/mol
LogP2.67
Rot. Bonds7

About (E)-3-[(7R,8R)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8H-isochromen-3-yl]prop-2-enoic acid

(E)-3-[(7R,8R)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8H-isochromen-3-yl]prop-2-enoic acid (PubChem CID 101316985) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is (E)-3-[(7R,8R)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8H-isochromen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(7R,8R)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8H-isochromen-3-yl]prop-2-enoic acid
PubChem CID101316985
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name(E)-3-[(7R,8R)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8H-isochromen-3-yl]prop-2-enoic acid
SMILESCC[C@H](C)C[C@H](C)C(=O)O[C@@H]1C2=COC(/C=C/C(=O)O)=CC2=CC(=O)[C@]1(C)O
InChIInChI=1S/C21H26O7/c1-5-12(2)8-13(3)20(25)28-19-16-11-27-15(6-7-18(23)24)9-14(16)10-17(22)21(19,4)26/h6-7,9-13,19,26H,5,8H2,1-4H3,(H,23,24)/b7-6+/t12-,13-,19+,21-/m0/s1
InChIKeyRLICWTXAOKQGIK-SNHOBTOISA-N
XLogP2.67
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[(7R,8R)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8H-isochromen-3-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(7R,8R)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8H-isochromen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(7R,8R)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8H-isochromen-3-yl]prop-2-enoic acid (CID 101316985) is (E)-3-[(7R,8R)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8H-isochromen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(7R,8R)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8H-isochromen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(7R,8R)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8H-isochromen-3-yl]prop-2-enoic acid is CC[C@H](C)C[C@H](C)C(=O)O[C@@H]1C2=COC(/C=C/C(=O)O)=CC2=CC(=O)[C@]1(C)O.
What is the InChIKey of (E)-3-[(7R,8R)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8H-isochromen-3-yl]prop-2-enoic acid?
The InChIKey is RLICWTXAOKQGIK-SNHOBTOISA-N. The full InChI is InChI=1S/C21H26O7/c1-5-12(2)8-13(3)20(25)28-19-16-11-27-15(6-7-18(23)24)9-14(16)10-17(22)21(19,4)26/h6-7,9-13,19,26H,5,8H2,1-4H3,(H,23,24)/b7-6+/t12-,13-,19+,21-/m0/s1.
What are the key properties of (E)-3-[(7R,8R)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8H-isochromen-3-yl]prop-2-enoic acid?
(E)-3-[(7R,8R)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8H-isochromen-3-yl]prop-2-enoic acid has a molecular weight of 390.43 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(7R,8R)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8H-isochromen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 101316985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).