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

C21H24O7 — CID 6442700

IUPAC(E)-3-[(7R)-7-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid
SMILESCC[C@H](C)C[C@H](C)C(=O)O[C@]1(C)C(=O)C=C2C=C(/C=C/C(=O)O)OC=C2C1=O
InChIInChI=1S/C21H24O7/c1-5-12(2)8-13(3)20(26)28-21(4)17(22)10-14-9-15(6-7-18(23)24)27-11-16(14)19(21)25/h6-7,9-13H,5,8H2,1-4H3,(H,23,24)/b7-6+/t12-,13-,21+/m0/s1
InChIKeyOLWIMRNZAPOZHB-XFZGZAFTSA-N
MW388.42 g/mol
LogP2.88
Rot. Bonds7

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

(E)-3-[(7R)-7-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid (PubChem CID 6442700) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is (E)-3-[(7R)-7-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(7R)-7-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid
PubChem CID6442700
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name(E)-3-[(7R)-7-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid
SMILESCC[C@H](C)C[C@H](C)C(=O)O[C@]1(C)C(=O)C=C2C=C(/C=C/C(=O)O)OC=C2C1=O
InChIInChI=1S/C21H24O7/c1-5-12(2)8-13(3)20(26)28-21(4)17(22)10-14-9-15(6-7-18(23)24)27-11-16(14)19(21)25/h6-7,9-13H,5,8H2,1-4H3,(H,23,24)/b7-6+/t12-,13-,21+/m0/s1
InChIKeyOLWIMRNZAPOZHB-XFZGZAFTSA-N
XLogP2.88
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(7R)-7-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(7R)-7-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid (CID 6442700) is (E)-3-[(7R)-7-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(7R)-7-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(7R)-7-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid is CC[C@H](C)C[C@H](C)C(=O)O[C@]1(C)C(=O)C=C2C=C(/C=C/C(=O)O)OC=C2C1=O.
What is the InChIKey of (E)-3-[(7R)-7-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid?
The InChIKey is OLWIMRNZAPOZHB-XFZGZAFTSA-N. The full InChI is InChI=1S/C21H24O7/c1-5-12(2)8-13(3)20(26)28-21(4)17(22)10-14-9-15(6-7-18(23)24)27-11-16(14)19(21)25/h6-7,9-13H,5,8H2,1-4H3,(H,23,24)/b7-6+/t12-,13-,21+/m0/s1.
What are the key properties of (E)-3-[(7R)-7-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid?
(E)-3-[(7R)-7-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid has a molecular weight of 388.42 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(7R)-7-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 6442700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).