2-[[(6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxymethyl]-6-methyloxane-3,4,5-triol

C28H34O15 — CID 45047853

About 2-[[(6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxymethyl]-6-methyloxane-3,4,5-triol

2-[[(6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxymethyl]-6-methyloxane-3,4,5-triol (PubChem CID 45047853) has the molecular formula C28H34O15 and a molecular weight of 610.57 g/mol. Its IUPAC name is 2-[[(6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxymethyl]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[(6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxymethyl]-6-methyloxane-3,4,5-triol
• PubChem CID: 45047853
• Molecular Formula: C28H34O15
• Molecular Weight: 610.57 g/mol
• Exact Mass: 610.19
• IUPAC Name: 2-[[(6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxymethyl]-6-methyloxane-3,4,5-triol
• SMILES: CC1OC(COCC2O[C@@H](OC3=C(c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c4C3)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C28H34O15/c1-10-21(33)24(36)22(34)19(40-10)8-39-9-20-23(35)25(37)26(38)28(43-20)42-18-7-13-15(31)5-12(29)6-17(13)41-27(18)11-2-3-14(30)16(32)4-11/h2-6,10,19-26,28-38H,7-9H2,1H3/t10?,19?,20?,21?,22?,23?,24?,25?,26?,28-/m1/s1
• InChIKey: BNDSQKSYRNWXLI-GYRHITPJSA-N
• XLogP: -1.48
• TPSA: 248.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.57
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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-[[(6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxymethyl]-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[[(6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxymethyl]-6-methyloxane-3,4,5-triol (CID 45047853) is 2-[[(6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxymethyl]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[[(6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxymethyl]-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[[(6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxymethyl]-6-methyloxane-3,4,5-triol is CC1OC(COCC2O[C@@H](OC3=C(c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c4C3)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 2-[[(6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxymethyl]-6-methyloxane-3,4,5-triol?

The InChIKey is BNDSQKSYRNWXLI-GYRHITPJSA-N. The full InChI is InChI=1S/C28H34O15/c1-10-21(33)24(36)22(34)19(40-10)8-39-9-20-23(35)25(37)26(38)28(43-20)42-18-7-13-15(31)5-12(29)6-17(13)41-27(18)11-2-3-14(30)16(32)4-11/h2-6,10,19-26,28-38H,7-9H2,1H3/t10?,19?,20?,21?,22?,23?,24?,25?,26?,28-/m1/s1.

What are the key properties of 2-[[(6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxymethyl]-6-methyloxane-3,4,5-triol?

2-[[(6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxymethyl]-6-methyloxane-3,4,5-triol has a molecular weight of 610.57 g/mol, XLogP of -1.48, 7 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxymethyl]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 45047853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).