3-[(2E,3Z)-2-ethylidene-4-hydroxy-7-(2-methylpropanoyloxy)-3-[(E)-3-(2-methylpropanoyloxy)prop-2-enylidene]chromen-4-yl]-4-formylbenzoic acid

C30H30O9 — CID 89264415

IUPAC3-[(2E,3Z)-2-ethylidene-4-hydroxy-7-(2-methylpropanoyloxy)-3-[(E)-3-(2-methylpropanoyloxy)prop-2-enylidene]chromen-4-yl]-4-formylbenzoic acid
SMILESC/C=C1/Oc2cc(OC(=O)C(C)C)ccc2C(O)(c2cc(C(=O)O)ccc2C=O)/C1=C/C=C/OC(=O)C(C)C
InChIInChI=1S/C30H30O9/c1-6-25-22(8-7-13-37-28(34)17(2)3)30(36,24-14-19(27(32)33)9-10-20(24)16-31)23-12-11-21(15-26(23)39-25)38-29(35)18(4)5/h6-18,36H,1-5H3,(H,32,33)/b13-7+,22-8+,25-6+
InChIKeyBXRNYQYMOXUTNE-QIQQDCFFSA-N
MW534.56 g/mol
LogP4.93
Rot. Bonds8

About 3-[(2E,3Z)-2-ethylidene-4-hydroxy-7-(2-methylpropanoyloxy)-3-[(E)-3-(2-methylpropanoyloxy)prop-2-enylidene]chromen-4-yl]-4-formylbenzoic acid

3-[(2E,3Z)-2-ethylidene-4-hydroxy-7-(2-methylpropanoyloxy)-3-[(E)-3-(2-methylpropanoyloxy)prop-2-enylidene]chromen-4-yl]-4-formylbenzoic acid (PubChem CID 89264415) has the molecular formula C30H30O9 and a molecular weight of 534.56 g/mol. Its IUPAC name is 3-[(2E,3Z)-2-ethylidene-4-hydroxy-7-(2-methylpropanoyloxy)-3-[(E)-3-(2-methylpropanoyloxy)prop-2-enylidene]chromen-4-yl]-4-formylbenzoic acid.

Molecular Properties

Compound Name3-[(2E,3Z)-2-ethylidene-4-hydroxy-7-(2-methylpropanoyloxy)-3-[(E)-3-(2-methylpropanoyloxy)prop-2-enylidene]chromen-4-yl]-4-formylbenzoic acid
PubChem CID89264415
Molecular FormulaC30H30O9
Molecular Weight534.56 g/mol
Exact Mass534.19
IUPAC Name3-[(2E,3Z)-2-ethylidene-4-hydroxy-7-(2-methylpropanoyloxy)-3-[(E)-3-(2-methylpropanoyloxy)prop-2-enylidene]chromen-4-yl]-4-formylbenzoic acid
SMILESC/C=C1/Oc2cc(OC(=O)C(C)C)ccc2C(O)(c2cc(C(=O)O)ccc2C=O)/C1=C/C=C/OC(=O)C(C)C
InChIInChI=1S/C30H30O9/c1-6-25-22(8-7-13-37-28(34)17(2)3)30(36,24-14-19(27(32)33)9-10-20(24)16-31)23-12-11-21(15-26(23)39-25)38-29(35)18(4)5/h6-18,36H,1-5H3,(H,32,33)/b13-7+,22-8+,25-6+
InChIKeyBXRNYQYMOXUTNE-QIQQDCFFSA-N
XLogP4.93
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,3Z)-2-ethylidene-4-hydroxy-7-(2-methylpropanoyloxy)-3-[(E)-3-(2-methylpropanoyloxy)prop-2-enylidene]chromen-4-yl]-4-formylbenzoic acid?
The IUPAC name of 3-[(2E,3Z)-2-ethylidene-4-hydroxy-7-(2-methylpropanoyloxy)-3-[(E)-3-(2-methylpropanoyloxy)prop-2-enylidene]chromen-4-yl]-4-formylbenzoic acid (CID 89264415) is 3-[(2E,3Z)-2-ethylidene-4-hydroxy-7-(2-methylpropanoyloxy)-3-[(E)-3-(2-methylpropanoyloxy)prop-2-enylidene]chromen-4-yl]-4-formylbenzoic acid.
What is the SMILES notation for 3-[(2E,3Z)-2-ethylidene-4-hydroxy-7-(2-methylpropanoyloxy)-3-[(E)-3-(2-methylpropanoyloxy)prop-2-enylidene]chromen-4-yl]-4-formylbenzoic acid?
The canonical SMILES for 3-[(2E,3Z)-2-ethylidene-4-hydroxy-7-(2-methylpropanoyloxy)-3-[(E)-3-(2-methylpropanoyloxy)prop-2-enylidene]chromen-4-yl]-4-formylbenzoic acid is C/C=C1/Oc2cc(OC(=O)C(C)C)ccc2C(O)(c2cc(C(=O)O)ccc2C=O)/C1=C/C=C/OC(=O)C(C)C.
What is the InChIKey of 3-[(2E,3Z)-2-ethylidene-4-hydroxy-7-(2-methylpropanoyloxy)-3-[(E)-3-(2-methylpropanoyloxy)prop-2-enylidene]chromen-4-yl]-4-formylbenzoic acid?
The InChIKey is BXRNYQYMOXUTNE-QIQQDCFFSA-N. The full InChI is InChI=1S/C30H30O9/c1-6-25-22(8-7-13-37-28(34)17(2)3)30(36,24-14-19(27(32)33)9-10-20(24)16-31)23-12-11-21(15-26(23)39-25)38-29(35)18(4)5/h6-18,36H,1-5H3,(H,32,33)/b13-7+,22-8+,25-6+.
What are the key properties of 3-[(2E,3Z)-2-ethylidene-4-hydroxy-7-(2-methylpropanoyloxy)-3-[(E)-3-(2-methylpropanoyloxy)prop-2-enylidene]chromen-4-yl]-4-formylbenzoic acid?
3-[(2E,3Z)-2-ethylidene-4-hydroxy-7-(2-methylpropanoyloxy)-3-[(E)-3-(2-methylpropanoyloxy)prop-2-enylidene]chromen-4-yl]-4-formylbenzoic acid has a molecular weight of 534.56 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,3Z)-2-ethylidene-4-hydroxy-7-(2-methylpropanoyloxy)-3-[(E)-3-(2-methylpropanoyloxy)prop-2-enylidene]chromen-4-yl]-4-formylbenzoic acid is sourced from PubChem (CID 89264415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).