6-[5-(2-carboxy-7-methoxy-4-oxochromen-6-yl)oxypentoxy]-7-methoxy-4-oxochromene-2-carboxylic acid;dihydrate

C27H28O14 — CID 162076877

IUPAC6-[5-(2-carboxy-7-methoxy-4-oxochromen-6-yl)oxypentoxy]-7-methoxy-4-oxochromene-2-carboxylic acid;dihydrate
SMILESCOc1cc2oc(C(=O)O)cc(=O)c2cc1OCCCCCOc1cc2c(=O)cc(C(=O)O)oc2cc1OC.O.O
InChIInChI=1S/C27H24O12.2H2O/c1-34-20-12-18-14(16(28)10-24(38-18)26(30)31)8-22(20)36-6-4-3-5-7-37-23-9-15-17(29)11-25(27(32)33)39-19(15)13-21(23)35-2;;/h8-13H,3-7H2,1-2H3,(H,30,31)(H,32,33);2*1H2
InChIKeyZBUZENBONYWFSQ-UHFFFAOYSA-N
MW576.51 g/mol
LogP2.29
Rot. Bonds12

About 6-[5-(2-carboxy-7-methoxy-4-oxochromen-6-yl)oxypentoxy]-7-methoxy-4-oxochromene-2-carboxylic acid;dihydrate

6-[5-(2-carboxy-7-methoxy-4-oxochromen-6-yl)oxypentoxy]-7-methoxy-4-oxochromene-2-carboxylic acid;dihydrate (PubChem CID 162076877) has the molecular formula C27H28O14 and a molecular weight of 576.51 g/mol. Its IUPAC name is 6-[5-(2-carboxy-7-methoxy-4-oxochromen-6-yl)oxypentoxy]-7-methoxy-4-oxochromene-2-carboxylic acid;dihydrate.

Molecular Properties

Compound Name6-[5-(2-carboxy-7-methoxy-4-oxochromen-6-yl)oxypentoxy]-7-methoxy-4-oxochromene-2-carboxylic acid;dihydrate
PubChem CID162076877
Molecular FormulaC27H28O14
Molecular Weight576.51 g/mol
Exact Mass576.15
IUPAC Name6-[5-(2-carboxy-7-methoxy-4-oxochromen-6-yl)oxypentoxy]-7-methoxy-4-oxochromene-2-carboxylic acid;dihydrate
SMILESCOc1cc2oc(C(=O)O)cc(=O)c2cc1OCCCCCOc1cc2c(=O)cc(C(=O)O)oc2cc1OC.O.O
InChIInChI=1S/C27H24O12.2H2O/c1-34-20-12-18-14(16(28)10-24(38-18)26(30)31)8-22(20)36-6-4-3-5-7-37-23-9-15-17(29)11-25(27(32)33)39-19(15)13-21(23)35-2;;/h8-13H,3-7H2,1-2H3,(H,30,31)(H,32,33);2*1H2
InChIKeyZBUZENBONYWFSQ-UHFFFAOYSA-N
XLogP2.29
TPSA234.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.51
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

8-[(2-carboxy-7-methoxy-4-oxochromen-8-yl)methyl]-7-methoxy-4-oxochromene-2-carboxylic acid
CID 154093779
2-(hydroxymethyl)-6-methoxy-7-phenylmethoxychromen-4-one
CID 126484702
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
6,7-difluoro-4-oxochromene-2-carboxylic acid
CID 11974463
4-methoxy-6-methyl-1-benzofuran-2-carboxylic acid
CID 84673879
8-methoxy-6-methyl-4-oxochromene-2-carboxylic acid
CID 847725
2-(4-oxo-6-pentoxy-2-phenylchromen-7-yl)oxyacetic acid
CID 19358658
6-methyl-4-oxochromene-2-carboxylic acid
CID 688704
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxylic acid
CID 53231247
4-(7-methoxy-2-oxochromen-6-yl)oxybutanoic acid
CID 54430844
7-(carboxymethoxy)-4-oxochromene-2-carboxylic acid
CID 154157927

Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-carboxy-7-methoxy-4-oxochromen-6-yl)oxypentoxy]-7-methoxy-4-oxochromene-2-carboxylic acid;dihydrate?
The IUPAC name of 6-[5-(2-carboxy-7-methoxy-4-oxochromen-6-yl)oxypentoxy]-7-methoxy-4-oxochromene-2-carboxylic acid;dihydrate (CID 162076877) is 6-[5-(2-carboxy-7-methoxy-4-oxochromen-6-yl)oxypentoxy]-7-methoxy-4-oxochromene-2-carboxylic acid;dihydrate.
What is the SMILES notation for 6-[5-(2-carboxy-7-methoxy-4-oxochromen-6-yl)oxypentoxy]-7-methoxy-4-oxochromene-2-carboxylic acid;dihydrate?
The canonical SMILES for 6-[5-(2-carboxy-7-methoxy-4-oxochromen-6-yl)oxypentoxy]-7-methoxy-4-oxochromene-2-carboxylic acid;dihydrate is COc1cc2oc(C(=O)O)cc(=O)c2cc1OCCCCCOc1cc2c(=O)cc(C(=O)O)oc2cc1OC.O.O.
What is the InChIKey of 6-[5-(2-carboxy-7-methoxy-4-oxochromen-6-yl)oxypentoxy]-7-methoxy-4-oxochromene-2-carboxylic acid;dihydrate?
The InChIKey is ZBUZENBONYWFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O12.2H2O/c1-34-20-12-18-14(16(28)10-24(38-18)26(30)31)8-22(20)36-6-4-3-5-7-37-23-9-15-17(29)11-25(27(32)33)39-19(15)13-21(23)35-2;;/h8-13H,3-7H2,1-2H3,(H,30,31)(H,32,33);2*1H2.
What are the key properties of 6-[5-(2-carboxy-7-methoxy-4-oxochromen-6-yl)oxypentoxy]-7-methoxy-4-oxochromene-2-carboxylic acid;dihydrate?
6-[5-(2-carboxy-7-methoxy-4-oxochromen-6-yl)oxypentoxy]-7-methoxy-4-oxochromene-2-carboxylic acid;dihydrate has a molecular weight of 576.51 g/mol, XLogP of 2.29, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-carboxy-7-methoxy-4-oxochromen-6-yl)oxypentoxy]-7-methoxy-4-oxochromene-2-carboxylic acid;dihydrate is sourced from PubChem (CID 162076877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).