2-(3,4-dihydroxyphenyl)-4-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

C31H28O11 — CID 44563014

IUPAC2-(3,4-dihydroxyphenyl)-4-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESOc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1CC(c1ccc(O)c(O)c1)C(O)C2
InChIInChI=1S/C31H28O11/c32-14-7-24(39)28-26(8-14)42-31(13-2-4-19(34)23(38)6-13)30(41)29(28)27-17-9-15(12-1-3-18(33)22(37)5-12)20(35)10-16(17)21(36)11-25(27)40/h1-8,11,15,20,29-41H,9-10H2
InChIKeyXMIJRXVCFAOTEG-UHFFFAOYSA-N
MW576.55 g/mol
LogP3.20
Rot. Bonds3

About 2-(3,4-dihydroxyphenyl)-4-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

2-(3,4-dihydroxyphenyl)-4-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 44563014) has the molecular formula C31H28O11 and a molecular weight of 576.55 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-4-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-4-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
PubChem CID44563014
Molecular FormulaC31H28O11
Molecular Weight576.55 g/mol
Exact Mass576.16
IUPAC Name2-(3,4-dihydroxyphenyl)-4-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESOc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1CC(c1ccc(O)c(O)c1)C(O)C2
InChIInChI=1S/C31H28O11/c32-14-7-24(39)28-26(8-14)42-31(13-2-4-19(34)23(38)6-13)30(41)29(28)27-17-9-15(12-1-3-18(33)22(37)5-12)20(35)10-16(17)21(36)11-25(27)40/h1-8,11,15,20,29-41H,9-10H2
InChIKeyXMIJRXVCFAOTEG-UHFFFAOYSA-N
XLogP3.20
TPSA211.53 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 53.20
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

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 2-(3,4-dihydroxyphenyl)-4-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-4-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (CID 44563014) is 2-(3,4-dihydroxyphenyl)-4-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-4-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-4-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1CC(c1ccc(O)c(O)c1)C(O)C2.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-4-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?
The InChIKey is XMIJRXVCFAOTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O11/c32-14-7-24(39)28-26(8-14)42-31(13-2-4-19(34)23(38)6-13)30(41)29(28)27-17-9-15(12-1-3-18(33)22(37)5-12)20(35)10-16(17)21(36)11-25(27)40/h1-8,11,15,20,29-41H,9-10H2.
What are the key properties of 2-(3,4-dihydroxyphenyl)-4-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?
2-(3,4-dihydroxyphenyl)-4-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 576.55 g/mol, XLogP of 3.20, 3 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-4-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 44563014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).