4-(7,8-dihydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,2,3-triol;4-(6-hydroxy-5-methylspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)-2-methylbenzene-1,3-diol;4-(6-hydroxyspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)benzene-1,3-diol;4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol

C86H100O18 — CID 157157869

About 4-(7,8-dihydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,2,3-triol;4-(6-hydroxy-5-methylspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)-2-methylbenzene-1,3-diol;4-(6-hydroxyspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)benzene-1,3-diol;4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol

4-(7,8-dihydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,2,3-triol;4-(6-hydroxy-5-methylspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)-2-methylbenzene-1,3-diol;4-(6-hydroxyspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)benzene-1,3-diol;4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol (PubChem CID 157157869) has the molecular formula C86H100O18 and a molecular weight of 1421.73 g/mol. Its IUPAC name is 4-(7,8-dihydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,2,3-triol;4-(6-hydroxy-5-methylspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)-2-methylbenzene-1,3-diol;4-(6-hydroxyspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)benzene-1,3-diol;4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-(7,8-dihydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,2,3-triol;4-(6-hydroxy-5-methylspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)-2-methylbenzene-1,3-diol;4-(6-hydroxyspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)benzene-1,3-diol;4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol
• PubChem CID: 157157869
• Molecular Formula: C86H100O18
• Molecular Weight: 1421.73 g/mol
• Exact Mass: 1420.69
• IUPAC Name: 4-(7,8-dihydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,2,3-triol;4-(6-hydroxy-5-methylspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)-2-methylbenzene-1,3-diol;4-(6-hydroxyspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)benzene-1,3-diol;4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol
• SMILES: CC1(C)CC(C)(c2ccc(O)c(O)c2O)Oc2c1ccc(O)c2O.CC1(C)CC(C)(c2ccc(O)cc2O)Oc2cc(O)ccc21.Cc1c(O)ccc(C23CCCCC2C2(CCCCC2)c2ccc(O)c(C)c2O3)c1O.Oc1ccc(C23CCCCC2C2(CCCCC2)c2ccc(O)cc2O3)c(O)c1
• InChI: InChI=1S/C26H32O4.C24H28O4.C18H20O6.C18H20O4/c1-16-20(27)11-9-18(23(16)29)26-15-7-4-8-22(26)25(13-5-3-6-14-25)19-10-12-21(28)17(2)24(19)30-26;25-16-7-9-18(20(27)14-16)24-13-5-2-6-22(24)23(11-3-1-4-12-23)19-10-8-17(26)15-21(19)28-24;1-17(2)8-18(3,9-4-6-11(19)14(22)13(9)21)24-16-10(17)5-7-12(20)15(16)23;1-17(2)10-18(3,13-6-4-11(19)8-15(13)21)22-16-9-12(20)5-7-14(16)17/h9-12,22,27-29H,3-8,13-15H2,1-2H3;7-10,14-15,22,25-27H,1-6,11-13H2;4-7,19-23H,8H2,1-3H3;4-9,19-21H,10H2,1-3H3
• InChIKey: AMAJKNHSRHBLEI-UHFFFAOYSA-N
• XLogP: 18.55
• TPSA: 320.14 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1421.73
LogP ≤ 5	18.55
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(7,8-dihydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,2,3-triol;4-(6-hydroxy-5-methylspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)-2-methylbenzene-1,3-diol;4-(6-hydroxyspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)benzene-1,3-diol;4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol?

The IUPAC name of 4-(7,8-dihydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,2,3-triol;4-(6-hydroxy-5-methylspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)-2-methylbenzene-1,3-diol;4-(6-hydroxyspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)benzene-1,3-diol;4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol (CID 157157869) is 4-(7,8-dihydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,2,3-triol;4-(6-hydroxy-5-methylspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)-2-methylbenzene-1,3-diol;4-(6-hydroxyspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)benzene-1,3-diol;4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol.

What is the SMILES notation for 4-(7,8-dihydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,2,3-triol;4-(6-hydroxy-5-methylspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)-2-methylbenzene-1,3-diol;4-(6-hydroxyspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)benzene-1,3-diol;4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol?

The canonical SMILES for 4-(7,8-dihydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,2,3-triol;4-(6-hydroxy-5-methylspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)-2-methylbenzene-1,3-diol;4-(6-hydroxyspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)benzene-1,3-diol;4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol is CC1(C)CC(C)(c2ccc(O)c(O)c2O)Oc2c1ccc(O)c2O.CC1(C)CC(C)(c2ccc(O)cc2O)Oc2cc(O)ccc21.Cc1c(O)ccc(C23CCCCC2C2(CCCCC2)c2ccc(O)c(C)c2O3)c1O.Oc1ccc(C23CCCCC2C2(CCCCC2)c2ccc(O)cc2O3)c(O)c1.

What is the InChIKey of 4-(7,8-dihydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,2,3-triol;4-(6-hydroxy-5-methylspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)-2-methylbenzene-1,3-diol;4-(6-hydroxyspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)benzene-1,3-diol;4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol?

The InChIKey is AMAJKNHSRHBLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4.C24H28O4.C18H20O6.C18H20O4/c1-16-20(27)11-9-18(23(16)29)26-15-7-4-8-22(26)25(13-5-3-6-14-25)19-10-12-21(28)17(2)24(19)30-26;25-16-7-9-18(20(27)14-16)24-13-5-2-6-22(24)23(11-3-1-4-12-23)19-10-8-17(26)15-21(19)28-24;1-17(2)8-18(3,9-4-6-11(19)14(22)13(9)21)24-16-10(17)5-7-12(20)15(16)23;1-17(2)10-18(3,13-6-4-11(19)8-15(13)21)22-16-9-12(20)5-7-14(16)17/h9-12,22,27-29H,3-8,13-15H2,1-2H3;7-10,14-15,22,25-27H,1-6,11-13H2;4-7,19-23H,8H2,1-3H3;4-9,19-21H,10H2,1-3H3.

What are the key properties of 4-(7,8-dihydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,2,3-triol;4-(6-hydroxy-5-methylspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)-2-methylbenzene-1,3-diol;4-(6-hydroxyspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)benzene-1,3-diol;4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol?

4-(7,8-dihydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,2,3-triol;4-(6-hydroxy-5-methylspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)-2-methylbenzene-1,3-diol;4-(6-hydroxyspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)benzene-1,3-diol;4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol has a molecular weight of 1421.73 g/mol, XLogP of 18.55, 4 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7,8-dihydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,2,3-triol;4-(6-hydroxy-5-methylspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)-2-methylbenzene-1,3-diol;4-(6-hydroxyspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)benzene-1,3-diol;4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol is sourced from PubChem (CID 157157869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).