(6R,6aS,11S,11aS)-11-(3,5-dihydroxyphenyl)-6-(4-hydroxyphenyl)-6,6a,11,11a-tetrahydroindeno[1,2-c]chromene-3,8,10-triol

C28H22O7 — CID 162957937

About (6R,6aS,11S,11aS)-11-(3,5-dihydroxyphenyl)-6-(4-hydroxyphenyl)-6,6a,11,11a-tetrahydroindeno[1,2-c]chromene-3,8,10-triol

(6R,6aS,11S,11aS)-11-(3,5-dihydroxyphenyl)-6-(4-hydroxyphenyl)-6,6a,11,11a-tetrahydroindeno[1,2-c]chromene-3,8,10-triol (PubChem CID 162957937) has the molecular formula C28H22O7 and a molecular weight of 470.48 g/mol. Its IUPAC name is (6R,6aS,11S,11aS)-11-(3,5-dihydroxyphenyl)-6-(4-hydroxyphenyl)-6,6a,11,11a-tetrahydroindeno[1,2-c]chromene-3,8,10-triol.

Molecular Properties

• Compound Name: (6R,6aS,11S,11aS)-11-(3,5-dihydroxyphenyl)-6-(4-hydroxyphenyl)-6,6a,11,11a-tetrahydroindeno[1,2-c]chromene-3,8,10-triol
• PubChem CID: 162957937
• Molecular Formula: C28H22O7
• Molecular Weight: 470.48 g/mol
• Exact Mass: 470.14
• IUPAC Name: (6R,6aS,11S,11aS)-11-(3,5-dihydroxyphenyl)-6-(4-hydroxyphenyl)-6,6a,11,11a-tetrahydroindeno[1,2-c]chromene-3,8,10-triol
• SMILES: Oc1ccc([C@@H]2Oc3cc(O)ccc3[C@H]3[C@@H](c4cc(O)cc(O)c4)c4c(O)cc(O)cc4[C@H]32)cc1
• InChI: InChI=1S/C28H22O7/c29-15-3-1-13(2-4-15)28-27-21-10-19(33)11-22(34)25(21)24(14-7-17(31)9-18(32)8-14)26(27)20-6-5-16(30)12-23(20)35-28/h1-12,24,26-34H/t24-,26-,27+,28-/m0/s1
• InChIKey: HHCRXJSIODUTQN-WOHWVRMTSA-N
• XLogP: 5.07
• TPSA: 130.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	470.48
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R,6aS,11S,11aS)-11-(3,5-dihydroxyphenyl)-6-(4-hydroxyphenyl)-6,6a,11,11a-tetrahydroindeno[1,2-c]chromene-3,8,10-triol?

The IUPAC name of (6R,6aS,11S,11aS)-11-(3,5-dihydroxyphenyl)-6-(4-hydroxyphenyl)-6,6a,11,11a-tetrahydroindeno[1,2-c]chromene-3,8,10-triol (CID 162957937) is (6R,6aS,11S,11aS)-11-(3,5-dihydroxyphenyl)-6-(4-hydroxyphenyl)-6,6a,11,11a-tetrahydroindeno[1,2-c]chromene-3,8,10-triol.

What is the SMILES notation for (6R,6aS,11S,11aS)-11-(3,5-dihydroxyphenyl)-6-(4-hydroxyphenyl)-6,6a,11,11a-tetrahydroindeno[1,2-c]chromene-3,8,10-triol?

The canonical SMILES for (6R,6aS,11S,11aS)-11-(3,5-dihydroxyphenyl)-6-(4-hydroxyphenyl)-6,6a,11,11a-tetrahydroindeno[1,2-c]chromene-3,8,10-triol is Oc1ccc([C@@H]2Oc3cc(O)ccc3[C@H]3[C@@H](c4cc(O)cc(O)c4)c4c(O)cc(O)cc4[C@H]32)cc1.

What is the InChIKey of (6R,6aS,11S,11aS)-11-(3,5-dihydroxyphenyl)-6-(4-hydroxyphenyl)-6,6a,11,11a-tetrahydroindeno[1,2-c]chromene-3,8,10-triol?

The InChIKey is HHCRXJSIODUTQN-WOHWVRMTSA-N. The full InChI is InChI=1S/C28H22O7/c29-15-3-1-13(2-4-15)28-27-21-10-19(33)11-22(34)25(21)24(14-7-17(31)9-18(32)8-14)26(27)20-6-5-16(30)12-23(20)35-28/h1-12,24,26-34H/t24-,26-,27+,28-/m0/s1.

What are the key properties of (6R,6aS,11S,11aS)-11-(3,5-dihydroxyphenyl)-6-(4-hydroxyphenyl)-6,6a,11,11a-tetrahydroindeno[1,2-c]chromene-3,8,10-triol?

(6R,6aS,11S,11aS)-11-(3,5-dihydroxyphenyl)-6-(4-hydroxyphenyl)-6,6a,11,11a-tetrahydroindeno[1,2-c]chromene-3,8,10-triol has a molecular weight of 470.48 g/mol, XLogP of 5.07, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,6aS,11S,11aS)-11-(3,5-dihydroxyphenyl)-6-(4-hydroxyphenyl)-6,6a,11,11a-tetrahydroindeno[1,2-c]chromene-3,8,10-triol is sourced from PubChem (CID 162957937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).