[(4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate

C27H32O16 — CID 6326102

About [(4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate

[(4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 6326102) has the molecular formula C27H32O16 and a molecular weight of 612.54 g/mol. Its IUPAC name is [(4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate
• PubChem CID: 6326102
• Molecular Formula: C27H32O16
• Molecular Weight: 612.54 g/mol
• Exact Mass: 612.17
• IUPAC Name: [(4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES: COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OCC(O)(COC(=O)c4cc(O)c(O)c(O)c4)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1
• InChI: InChI=1S/C27H32O16/c1-11(28)14-4-3-13(38-2)7-17(14)42-25-22(34)21(33)20(32)18(43-25)8-39-26-23(35)27(37,10-41-26)9-40-24(36)12-5-15(29)19(31)16(30)6-12/h3-7,18,20-23,25-26,29-35,37H,8-10H2,1-2H3/t18-,20-,21+,22-,23+,25-,26-,27?/m1/s1
• InChIKey: QNVPMKAFCVXMFH-JKAMDPSCSA-N
• XLogP: -1.48
• TPSA: 251.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.54
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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 [(4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate?

The IUPAC name of [(4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate (CID 6326102) is [(4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate is COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OCC(O)(COC(=O)c4cc(O)c(O)c(O)c4)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1.

What is the InChIKey of [(4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate?

The InChIKey is QNVPMKAFCVXMFH-JKAMDPSCSA-N. The full InChI is InChI=1S/C27H32O16/c1-11(28)14-4-3-13(38-2)7-17(14)42-25-22(34)21(33)20(32)18(43-25)8-39-26-23(35)27(37,10-41-26)9-40-24(36)12-5-15(29)19(31)16(30)6-12/h3-7,18,20-23,25-26,29-35,37H,8-10H2,1-2H3/t18-,20-,21+,22-,23+,25-,26-,27?/m1/s1.

What are the key properties of [(4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate?

[(4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 612.54 g/mol, XLogP of -1.48, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 6326102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).