(3R,4R)-3-[[4-hydroxy-3-[(2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

C30H32O10 — CID 163006751

About (3R,4R)-3-[[4-hydroxy-3-[(2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

(3R,4R)-3-[[4-hydroxy-3-[(2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one (PubChem CID 163006751) has the molecular formula C30H32O10 and a molecular weight of 552.58 g/mol. Its IUPAC name is (3R,4R)-3-[[4-hydroxy-3-[(2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one.

Molecular Properties

• Compound Name: (3R,4R)-3-[[4-hydroxy-3-[(2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
• PubChem CID: 163006751
• Molecular Formula: C30H32O10
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.20
• IUPAC Name: (3R,4R)-3-[[4-hydroxy-3-[(2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
• SMILES: COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O)c([C@@H](CO)C(=O)c3ccc(O)c(OC)c3)c2)ccc1O
• InChI: InChI=1S/C30H32O10/c1-37-25-11-16(4-6-23(25)32)8-19-15-40-30(36)20(19)9-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,31-33,35H,8-9,14-15H2,1-3H3/t19-,20+,22+/m0/s1
• InChIKey: CXFUYRRLYOTRBZ-TUNNFDKTSA-N
• XLogP: 3.36
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[[4-hydroxy-3-[(2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?

The IUPAC name of (3R,4R)-3-[[4-hydroxy-3-[(2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one (CID 163006751) is (3R,4R)-3-[[4-hydroxy-3-[(2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one.

What is the SMILES notation for (3R,4R)-3-[[4-hydroxy-3-[(2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?

The canonical SMILES for (3R,4R)-3-[[4-hydroxy-3-[(2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one is COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O)c([C@@H](CO)C(=O)c3ccc(O)c(OC)c3)c2)ccc1O.

What is the InChIKey of (3R,4R)-3-[[4-hydroxy-3-[(2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?

The InChIKey is CXFUYRRLYOTRBZ-TUNNFDKTSA-N. The full InChI is InChI=1S/C30H32O10/c1-37-25-11-16(4-6-23(25)32)8-19-15-40-30(36)20(19)9-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,31-33,35H,8-9,14-15H2,1-3H3/t19-,20+,22+/m0/s1.

What are the key properties of (3R,4R)-3-[[4-hydroxy-3-[(2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?

(3R,4R)-3-[[4-hydroxy-3-[(2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one has a molecular weight of 552.58 g/mol, XLogP of 3.36, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-[[4-hydroxy-3-[(2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 163006751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).