2-[[(2R,3R,6S,7R)-3,7-bis(3,4-dihydroxyphenyl)-4,6-dihydroxy-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromen-2-yl]methyl]benzene-1,3,5-triol

C30H26O11 — CID 46173996

About 2-[[(2R,3R,6S,7R)-3,7-bis(3,4-dihydroxyphenyl)-4,6-dihydroxy-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromen-2-yl]methyl]benzene-1,3,5-triol

2-[[(2R,3R,6S,7R)-3,7-bis(3,4-dihydroxyphenyl)-4,6-dihydroxy-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromen-2-yl]methyl]benzene-1,3,5-triol (PubChem CID 46173996) has the molecular formula C30H26O11 and a molecular weight of 562.53 g/mol. Its IUPAC name is 2-[[(2R,3R,6S,7R)-3,7-bis(3,4-dihydroxyphenyl)-4,6-dihydroxy-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromen-2-yl]methyl]benzene-1,3,5-triol.

Molecular Properties

• Compound Name: 2-[[(2R,3R,6S,7R)-3,7-bis(3,4-dihydroxyphenyl)-4,6-dihydroxy-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromen-2-yl]methyl]benzene-1,3,5-triol
• PubChem CID: 46173996
• Molecular Formula: C30H26O11
• Molecular Weight: 562.53 g/mol
• Exact Mass: 562.15
• IUPAC Name: 2-[[(2R,3R,6S,7R)-3,7-bis(3,4-dihydroxyphenyl)-4,6-dihydroxy-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromen-2-yl]methyl]benzene-1,3,5-triol
• SMILES: Oc1cc(O)c(C[C@H]2Oc3cc4c(c(O)c3[C@H]2c2ccc(O)c(O)c2)C[C@H](O)[C@@H](c2ccc(O)c(O)c2)O4)c(O)c1
• InChI: InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)21(36)5-12)28-26(40-25)11-24-16(29(28)39)9-23(38)30(41-24)13-2-4-18(33)22(37)6-13/h1-8,11,23,25,27,30-39H,9-10H2/t23-,25+,27-,30+/m0/s1
• InChIKey: FFCVTFZKQFEUKL-YJRUHBOJSA-N
• XLogP: 3.50
• TPSA: 200.53 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.53
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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 2-[[(2R,3R,6S,7R)-3,7-bis(3,4-dihydroxyphenyl)-4,6-dihydroxy-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromen-2-yl]methyl]benzene-1,3,5-triol?

The IUPAC name of 2-[[(2R,3R,6S,7R)-3,7-bis(3,4-dihydroxyphenyl)-4,6-dihydroxy-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromen-2-yl]methyl]benzene-1,3,5-triol (CID 46173996) is 2-[[(2R,3R,6S,7R)-3,7-bis(3,4-dihydroxyphenyl)-4,6-dihydroxy-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromen-2-yl]methyl]benzene-1,3,5-triol.

What is the SMILES notation for 2-[[(2R,3R,6S,7R)-3,7-bis(3,4-dihydroxyphenyl)-4,6-dihydroxy-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromen-2-yl]methyl]benzene-1,3,5-triol?

The canonical SMILES for 2-[[(2R,3R,6S,7R)-3,7-bis(3,4-dihydroxyphenyl)-4,6-dihydroxy-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromen-2-yl]methyl]benzene-1,3,5-triol is Oc1cc(O)c(C[C@H]2Oc3cc4c(c(O)c3[C@H]2c2ccc(O)c(O)c2)C[C@H](O)[C@@H](c2ccc(O)c(O)c2)O4)c(O)c1.

What is the InChIKey of 2-[[(2R,3R,6S,7R)-3,7-bis(3,4-dihydroxyphenyl)-4,6-dihydroxy-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromen-2-yl]methyl]benzene-1,3,5-triol?

The InChIKey is FFCVTFZKQFEUKL-YJRUHBOJSA-N. The full InChI is InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)21(36)5-12)28-26(40-25)11-24-16(29(28)39)9-23(38)30(41-24)13-2-4-18(33)22(37)6-13/h1-8,11,23,25,27,30-39H,9-10H2/t23-,25+,27-,30+/m0/s1.

What are the key properties of 2-[[(2R,3R,6S,7R)-3,7-bis(3,4-dihydroxyphenyl)-4,6-dihydroxy-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromen-2-yl]methyl]benzene-1,3,5-triol?

2-[[(2R,3R,6S,7R)-3,7-bis(3,4-dihydroxyphenyl)-4,6-dihydroxy-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromen-2-yl]methyl]benzene-1,3,5-triol has a molecular weight of 562.53 g/mol, XLogP of 3.50, 4 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,6S,7R)-3,7-bis(3,4-dihydroxyphenyl)-4,6-dihydroxy-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromen-2-yl]methyl]benzene-1,3,5-triol is sourced from PubChem (CID 46173996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).