(6aS,7R,12aS)-7-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-6-yl]-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-3,4,10-triol

C31H26O10 — CID 162978909

About (6aS,7R,12aS)-7-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-6-yl]-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-3,4,10-triol

(6aS,7R,12aS)-7-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-6-yl]-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-3,4,10-triol (PubChem CID 162978909) has the molecular formula C31H26O10 and a molecular weight of 558.54 g/mol. Its IUPAC name is (6aS,7R,12aS)-7-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-6-yl]-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-3,4,10-triol.

Molecular Properties

• Compound Name: (6aS,7R,12aS)-7-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-6-yl]-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-3,4,10-triol
• PubChem CID: 162978909
• Molecular Formula: C31H26O10
• Molecular Weight: 558.54 g/mol
• Exact Mass: 558.15
• IUPAC Name: (6aS,7R,12aS)-7-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-6-yl]-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-3,4,10-triol
• SMILES: Oc1ccc2c(c1)O[C@H]1c3ccc(O)c(O)c3CO[C@H]1[C@@H]2c1cc2c(cc1O)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2
• InChI: InChI=1S/C31H26O10/c32-15-2-3-17-26(10-15)41-30-16-4-6-21(34)28(38)19(16)12-39-31(30)27(17)18-7-14-9-24(37)29(40-25(14)11-22(18)35)13-1-5-20(33)23(36)8-13/h1-8,10-11,24,27,29-38H,9,12H2/t24-,27-,29-,30-,31-/m0/s1
• InChIKey: HZFYVKDRLFXOOF-PWSKELSHSA-N
• XLogP: 4.12
• TPSA: 169.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.54
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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 (6aS,7R,12aS)-7-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-6-yl]-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-3,4,10-triol?

The IUPAC name of (6aS,7R,12aS)-7-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-6-yl]-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-3,4,10-triol (CID 162978909) is (6aS,7R,12aS)-7-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-6-yl]-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-3,4,10-triol.

What is the SMILES notation for (6aS,7R,12aS)-7-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-6-yl]-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-3,4,10-triol?

The canonical SMILES for (6aS,7R,12aS)-7-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-6-yl]-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-3,4,10-triol is Oc1ccc2c(c1)O[C@H]1c3ccc(O)c(O)c3CO[C@H]1[C@@H]2c1cc2c(cc1O)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2.

What is the InChIKey of (6aS,7R,12aS)-7-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-6-yl]-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-3,4,10-triol?

The InChIKey is HZFYVKDRLFXOOF-PWSKELSHSA-N. The full InChI is InChI=1S/C31H26O10/c32-15-2-3-17-26(10-15)41-30-16-4-6-21(34)28(38)19(16)12-39-31(30)27(17)18-7-14-9-24(37)29(40-25(14)11-22(18)35)13-1-5-20(33)23(36)8-13/h1-8,10-11,24,27,29-38H,9,12H2/t24-,27-,29-,30-,31-/m0/s1.

What are the key properties of (6aS,7R,12aS)-7-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-6-yl]-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-3,4,10-triol?

(6aS,7R,12aS)-7-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-6-yl]-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-3,4,10-triol has a molecular weight of 558.54 g/mol, XLogP of 4.12, 2 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,7R,12aS)-7-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-6-yl]-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-3,4,10-triol is sourced from PubChem (CID 162978909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).