[(2S,4R,5S)-2-[[(3S,4R,6R)-6-[[(2R,4R,5S)-3-acetyloxy-2,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]methoxy]-2-(1-hydroperoxypropyl)-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-ethyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

C30H52O18 — CID 59913810

About [(2S,4R,5S)-2-[[(3S,4R,6R)-6-[[(2R,4R,5S)-3-acetyloxy-2,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]methoxy]-2-(1-hydroperoxypropyl)-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-ethyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

[(2S,4R,5S)-2-[[(3S,4R,6R)-6-[[(2R,4R,5S)-3-acetyloxy-2,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]methoxy]-2-(1-hydroperoxypropyl)-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-ethyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 59913810) has the molecular formula C30H52O18 and a molecular weight of 700.73 g/mol. Its IUPAC name is [(2S,4R,5S)-2-[[(3S,4R,6R)-6-[[(2R,4R,5S)-3-acetyloxy-2,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]methoxy]-2-(1-hydroperoxypropyl)-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-ethyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,4R,5S)-2-[[(3S,4R,6R)-6-[[(2R,4R,5S)-3-acetyloxy-2,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]methoxy]-2-(1-hydroperoxypropyl)-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-ethyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
• PubChem CID: 59913810
• Molecular Formula: C30H52O18
• Molecular Weight: 700.73 g/mol
• Exact Mass: 700.32
• IUPAC Name: [(2S,4R,5S)-2-[[(3S,4R,6R)-6-[[(2R,4R,5S)-3-acetyloxy-2,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]methoxy]-2-(1-hydroperoxypropyl)-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-ethyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
• SMILES: CCC(OO)C1O[C@@H](OC[C@H]2C(OC(C)=O)[C@H](O)OC(COC)[C@H]2O)C(O)[C@H](O)[C@@H]1COC[C@@H]1OC(CO)[C@@H](O)[C@@H](CC)C1OC(C)=O
• InChI: InChI=1S/C30H52O18/c1-6-15-22(34)19(8-31)45-21(26(15)43-13(3)32)12-41-9-16-24(36)25(37)30(47-27(16)18(7-2)48-39)42-10-17-23(35)20(11-40-5)46-29(38)28(17)44-14(4)33/h15-31,34-39H,6-12H2,1-5H3/t15-,16+,17-,18?,19?,20?,21+,22+,23+,24-,25?,26?,27?,28?,29-,30-/m1/s1
• InChIKey: UCBXXYFJTXBQEH-KRWPIRCASA-N
• XLogP: -2.30
• TPSA: 258.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.73
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-2-[[(3S,4R,6R)-6-[[(2R,4R,5S)-3-acetyloxy-2,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]methoxy]-2-(1-hydroperoxypropyl)-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-ethyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

The IUPAC name of [(2S,4R,5S)-2-[[(3S,4R,6R)-6-[[(2R,4R,5S)-3-acetyloxy-2,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]methoxy]-2-(1-hydroperoxypropyl)-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-ethyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (CID 59913810) is [(2S,4R,5S)-2-[[(3S,4R,6R)-6-[[(2R,4R,5S)-3-acetyloxy-2,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]methoxy]-2-(1-hydroperoxypropyl)-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-ethyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

What is the SMILES notation for [(2S,4R,5S)-2-[[(3S,4R,6R)-6-[[(2R,4R,5S)-3-acetyloxy-2,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]methoxy]-2-(1-hydroperoxypropyl)-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-ethyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

The canonical SMILES for [(2S,4R,5S)-2-[[(3S,4R,6R)-6-[[(2R,4R,5S)-3-acetyloxy-2,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]methoxy]-2-(1-hydroperoxypropyl)-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-ethyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is CCC(OO)C1O[C@@H](OC[C@H]2C(OC(C)=O)[C@H](O)OC(COC)[C@H]2O)C(O)[C@H](O)[C@@H]1COC[C@@H]1OC(CO)[C@@H](O)[C@@H](CC)C1OC(C)=O.

What is the InChIKey of [(2S,4R,5S)-2-[[(3S,4R,6R)-6-[[(2R,4R,5S)-3-acetyloxy-2,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]methoxy]-2-(1-hydroperoxypropyl)-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-ethyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

The InChIKey is UCBXXYFJTXBQEH-KRWPIRCASA-N. The full InChI is InChI=1S/C30H52O18/c1-6-15-22(34)19(8-31)45-21(26(15)43-13(3)32)12-41-9-16-24(36)25(37)30(47-27(16)18(7-2)48-39)42-10-17-23(35)20(11-40-5)46-29(38)28(17)44-14(4)33/h15-31,34-39H,6-12H2,1-5H3/t15-,16+,17-,18?,19?,20?,21+,22+,23+,24-,25?,26?,27?,28?,29-,30-/m1/s1.

What are the key properties of [(2S,4R,5S)-2-[[(3S,4R,6R)-6-[[(2R,4R,5S)-3-acetyloxy-2,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]methoxy]-2-(1-hydroperoxypropyl)-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-ethyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

[(2S,4R,5S)-2-[[(3S,4R,6R)-6-[[(2R,4R,5S)-3-acetyloxy-2,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]methoxy]-2-(1-hydroperoxypropyl)-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-ethyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 700.73 g/mol, XLogP of -2.30, 16 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5S)-2-[[(3S,4R,6R)-6-[[(2R,4R,5S)-3-acetyloxy-2,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]methoxy]-2-(1-hydroperoxypropyl)-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-ethyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 59913810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).