1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(5-hydroxy-3,4,6-trimethyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one

C30H40O13 — CID 138506348

About 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(5-hydroxy-3,4,6-trimethyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one

1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(5-hydroxy-3,4,6-trimethyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one (PubChem CID 138506348) has the molecular formula C30H40O13 and a molecular weight of 608.64 g/mol. Its IUPAC name is 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(5-hydroxy-3,4,6-trimethyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(5-hydroxy-3,4,6-trimethyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
• PubChem CID: 138506348
• Molecular Formula: C30H40O13
• Molecular Weight: 608.64 g/mol
• Exact Mass: 608.25
• IUPAC Name: 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(5-hydroxy-3,4,6-trimethyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
• SMILES: COc1ccc(CCC(=O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(C)C3C)cc2O)cc1O
• InChI: InChI=1S/C30H40O13/c1-13-14(2)29(40-15(3)25(13)36)43-28-27(38)26(37)23(12-31)42-30(28)41-17-10-20(34)24(21(35)11-17)18(32)7-5-16-6-8-22(39-4)19(33)9-16/h6,8-11,13-15,23,25-31,33-38H,5,7,12H2,1-4H3
• InChIKey: RFAOGQVJJSUNIT-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.64
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(5-hydroxy-3,4,6-trimethyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one?

The IUPAC name of 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(5-hydroxy-3,4,6-trimethyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one (CID 138506348) is 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(5-hydroxy-3,4,6-trimethyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one.

What is the SMILES notation for 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(5-hydroxy-3,4,6-trimethyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one?

The canonical SMILES for 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(5-hydroxy-3,4,6-trimethyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(C)C3C)cc2O)cc1O.

What is the InChIKey of 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(5-hydroxy-3,4,6-trimethyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one?

The InChIKey is RFAOGQVJJSUNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O13/c1-13-14(2)29(40-15(3)25(13)36)43-28-27(38)26(37)23(12-31)42-30(28)41-17-10-20(34)24(21(35)11-17)18(32)7-5-16-6-8-22(39-4)19(33)9-16/h6,8-11,13-15,23,25-31,33-38H,5,7,12H2,1-4H3.

What are the key properties of 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(5-hydroxy-3,4,6-trimethyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one?

1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(5-hydroxy-3,4,6-trimethyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one has a molecular weight of 608.64 g/mol, XLogP of 1.21, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(5-hydroxy-3,4,6-trimethyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 138506348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).