[3-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium

C30H27O13+ — CID 102022657

About [3-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium

[3-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium (PubChem CID 102022657) has the molecular formula C30H27O13+ and a molecular weight of 595.53 g/mol. Its IUPAC name is [3-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium.

Molecular Properties

• Compound Name: [3-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium
• PubChem CID: 102022657
• Molecular Formula: C30H27O13+
• Molecular Weight: 595.53 g/mol
• Exact Mass: 595.14
• IUPAC Name: [3-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium
• SMILES: [H]/[O+]=c1\cc2oc(-c3ccc(O)cc3)cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4cc(O)c(O)c(OC)c4)oc(c1)c23
• InChI: InChI=1S/C30H26O13/c1-39-21-7-13(6-17(34)24(21)35)28-29(43-30-27(38)26(37)25(36)22(11-31)42-30)16-10-18(12-2-4-14(32)5-3-12)40-19-8-15(33)9-20(41-28)23(16)19/h2-10,22,25-27,30-32,34-38H,11H2,1H3/p+1/t22-,25-,26+,27-,30+/m1/s1
• InChIKey: AYPWQSNKKPHBEM-SUIWODPBSA-O
• XLogP: 1.82
• TPSA: 216.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	595.53
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium?

The IUPAC name of [3-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium (CID 102022657) is [3-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium.

What is the SMILES notation for [3-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium?

The canonical SMILES for [3-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium is [H]/[O+]=c1\cc2oc(-c3ccc(O)cc3)cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4cc(O)c(O)c(OC)c4)oc(c1)c23.

What is the InChIKey of [3-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium?

The InChIKey is AYPWQSNKKPHBEM-SUIWODPBSA-O. The full InChI is InChI=1S/C30H26O13/c1-39-21-7-13(6-17(34)24(21)35)28-29(43-30-27(38)26(37)25(36)22(11-31)42-30)16-10-18(12-2-4-14(32)5-3-12)40-19-8-15(33)9-20(41-28)23(16)19/h2-10,22,25-27,30-32,34-38H,11H2,1H3/p+1/t22-,25-,26+,27-,30+/m1/s1.

What are the key properties of [3-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium?

[3-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium has a molecular weight of 595.53 g/mol, XLogP of 1.82, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium is sourced from PubChem (CID 102022657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).