3-(3,4-dihydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5,7-diol

C25H30O5 — CID 175554352

IUPAC3-(3,4-dihydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5,7-diol
SMILESCC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)CC(c1ccc(O)c(O)c1)CO2
InChIInChI=1S/C25H30O5/c1-14(2)5-8-18-23(28)19(9-6-15(3)4)25-20(24(18)29)11-17(13-30-25)16-7-10-21(26)22(27)12-16/h5-7,10,12,17,26-29H,8-9,11,13H2,1-4H3
InChIKeyFSARSBOFDUBHFG-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.25
Rot. Bonds5

About 3-(3,4-dihydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5,7-diol

3-(3,4-dihydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5,7-diol (PubChem CID 175554352) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5,7-diol.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5,7-diol
PubChem CID175554352
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name3-(3,4-dihydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5,7-diol
SMILESCC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)CC(c1ccc(O)c(O)c1)CO2
InChIInChI=1S/C25H30O5/c1-14(2)5-8-18-23(28)19(9-6-15(3)4)25-20(24(18)29)11-17(13-30-25)16-7-10-21(26)22(27)12-16/h5-7,10,12,17,26-29H,8-9,11,13H2,1-4H3
InChIKeyFSARSBOFDUBHFG-UHFFFAOYSA-N
XLogP5.25
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5,7-diol?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5,7-diol (CID 175554352) is 3-(3,4-dihydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5,7-diol.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5,7-diol?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5,7-diol is CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)CC(c1ccc(O)c(O)c1)CO2.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5,7-diol?
The InChIKey is FSARSBOFDUBHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5/c1-14(2)5-8-18-23(28)19(9-6-15(3)4)25-20(24(18)29)11-17(13-30-25)16-7-10-21(26)22(27)12-16/h5-7,10,12,17,26-29H,8-9,11,13H2,1-4H3.
What are the key properties of 3-(3,4-dihydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5,7-diol?
3-(3,4-dihydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5,7-diol has a molecular weight of 410.51 g/mol, XLogP of 5.25, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5,7-diol is sourced from PubChem (CID 175554352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).