[(3R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxy-2-methylheptyl] 3,4,5-trihydroxybenzoate

C30H30O14 — CID 89075920

IUPAC[(3R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxy-2-methylheptyl] 3,4,5-trihydroxybenzoate
SMILESCC(Oc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O)C(O)C(O)[C@H](O)C(C)COC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C30H30O14/c1-12(11-42-30(41)15-7-19(34)25(38)20(35)8-15)23(36)27(40)24(37)13(2)43-29-26(39)22-18(33)9-17(32)10-21(22)44-28(29)14-3-5-16(31)6-4-14/h3-10,12-13,23-24,27,31-38,40H,11H2,1-2H3/t12?,13?,23-,24?,27?/m1/s1
InChIKeyCOZZLPROXRUYQB-NDMUGCAHSA-N
MW614.56 g/mol
LogP2.04
Rot. Bonds10

About [(3R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxy-2-methylheptyl] 3,4,5-trihydroxybenzoate

[(3R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxy-2-methylheptyl] 3,4,5-trihydroxybenzoate (PubChem CID 89075920) has the molecular formula C30H30O14 and a molecular weight of 614.56 g/mol. Its IUPAC name is [(3R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxy-2-methylheptyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(3R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxy-2-methylheptyl] 3,4,5-trihydroxybenzoate
PubChem CID89075920
Molecular FormulaC30H30O14
Molecular Weight614.56 g/mol
Exact Mass614.16
IUPAC Name[(3R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxy-2-methylheptyl] 3,4,5-trihydroxybenzoate
SMILESCC(Oc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O)C(O)C(O)[C@H](O)C(C)COC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C30H30O14/c1-12(11-42-30(41)15-7-19(34)25(38)20(35)8-15)23(36)27(40)24(37)13(2)43-29-26(39)22-18(33)9-17(32)10-21(22)44-28(29)14-3-5-16(31)6-4-14/h3-10,12-13,23-24,27,31-38,40H,11H2,1-2H3/t12?,13?,23-,24?,27?/m1/s1
InChIKeyCOZZLPROXRUYQB-NDMUGCAHSA-N
XLogP2.04
TPSA247.81 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.56
LogP ≤ 52.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxy-2-methylheptyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [(3R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxy-2-methylheptyl] 3,4,5-trihydroxybenzoate (CID 89075920) is [(3R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxy-2-methylheptyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(3R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxy-2-methylheptyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(3R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxy-2-methylheptyl] 3,4,5-trihydroxybenzoate is CC(Oc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O)C(O)C(O)[C@H](O)C(C)COC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [(3R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxy-2-methylheptyl] 3,4,5-trihydroxybenzoate?
The InChIKey is COZZLPROXRUYQB-NDMUGCAHSA-N. The full InChI is InChI=1S/C30H30O14/c1-12(11-42-30(41)15-7-19(34)25(38)20(35)8-15)23(36)27(40)24(37)13(2)43-29-26(39)22-18(33)9-17(32)10-21(22)44-28(29)14-3-5-16(31)6-4-14/h3-10,12-13,23-24,27,31-38,40H,11H2,1-2H3/t12?,13?,23-,24?,27?/m1/s1.
What are the key properties of [(3R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxy-2-methylheptyl] 3,4,5-trihydroxybenzoate?
[(3R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxy-2-methylheptyl] 3,4,5-trihydroxybenzoate has a molecular weight of 614.56 g/mol, XLogP of 2.04, 10 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxy-2-methylheptyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 89075920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).