7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one

C27H32O12 — CID 73152388

About 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one

7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one (PubChem CID 73152388) has the molecular formula C27H32O12 and a molecular weight of 548.54 g/mol. Its IUPAC name is 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one
• PubChem CID: 73152388
• Molecular Formula: C27H32O12
• Molecular Weight: 548.54 g/mol
• Exact Mass: 548.19
• IUPAC Name: 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one
• SMILES: CC1OC(OC2C(Oc3ccc4c(c3)OC(c3ccccc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C27H32O12/c1-12-20(30)22(32)24(34)26(35-12)39-25-23(33)21(31)19(11-28)38-27(25)36-14-7-8-15-16(29)10-17(37-18(15)9-14)13-5-3-2-4-6-13/h2-9,12,17,19-28,30-34H,10-11H2,1H3
• InChIKey: NGCDNNXVUMHGTD-UHFFFAOYSA-N
• XLogP: -0.58
• TPSA: 184.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.54
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one?

The IUPAC name of 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one (CID 73152388) is 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one.

What is the SMILES notation for 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one?

The canonical SMILES for 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one is CC1OC(OC2C(Oc3ccc4c(c3)OC(c3ccccc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one?

The InChIKey is NGCDNNXVUMHGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O12/c1-12-20(30)22(32)24(34)26(35-12)39-25-23(33)21(31)19(11-28)38-27(25)36-14-7-8-15-16(29)10-17(37-18(15)9-14)13-5-3-2-4-6-13/h2-9,12,17,19-28,30-34H,10-11H2,1H3.

What are the key properties of 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one?

7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 548.54 g/mol, XLogP of -0.58, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 73152388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).