(1R,2S,3R,4R,5R,8R)-4-hydroxy-8-methoxycarbonyl-7-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylic acid

C24H30O17 — CID 129448323

About (1R,2S,3R,4R,5R,8R)-4-hydroxy-8-methoxycarbonyl-7-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,3R,4R,5R,8R)-4-hydroxy-8-methoxycarbonyl-7-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 129448323) has the molecular formula C24H30O17 and a molecular weight of 590.49 g/mol. Its IUPAC name is (1R,2S,3R,4R,5R,8R)-4-hydroxy-8-methoxycarbonyl-7-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,3R,4R,5R,8R)-4-hydroxy-8-methoxycarbonyl-7-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylic acid
• PubChem CID: 129448323
• Molecular Formula: C24H30O17
• Molecular Weight: 590.49 g/mol
• Exact Mass: 590.15
• IUPAC Name: (1R,2S,3R,4R,5R,8R)-4-hydroxy-8-methoxycarbonyl-7-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylic acid
• SMILES: COC(=O)[C@H]1[C@H]2OC(=O)[C@@H]1[C@H](C(=O)O)[C@@H](O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)[C@H]2O
• InChI: InChI=1S/C24H30O17/c1-7(25)35-6-11-16(36-8(2)26)19(37-9(3)27)20(38-10(4)28)24(39-11)41-17-13(21(30)31)12-14(22(32)34-5)18(15(17)29)40-23(12)33/h11-20,24,29H,6H2,1-5H3,(H,30,31)/t11-,12+,13-,14+,15+,16-,17+,18+,19+,20-,24+/m0/s1
• InChIKey: LWIOVCWCSYKJGP-VBZRJWOWSA-N
• XLogP: -2.14
• TPSA: 233.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.49
LogP ≤ 5	-2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5R,8R)-4-hydroxy-8-methoxycarbonyl-7-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylic acid?

The IUPAC name of (1R,2S,3R,4R,5R,8R)-4-hydroxy-8-methoxycarbonyl-7-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylic acid (CID 129448323) is (1R,2S,3R,4R,5R,8R)-4-hydroxy-8-methoxycarbonyl-7-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylic acid.

What is the SMILES notation for (1R,2S,3R,4R,5R,8R)-4-hydroxy-8-methoxycarbonyl-7-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylic acid?

The canonical SMILES for (1R,2S,3R,4R,5R,8R)-4-hydroxy-8-methoxycarbonyl-7-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylic acid is COC(=O)[C@H]1[C@H]2OC(=O)[C@@H]1[C@H](C(=O)O)[C@@H](O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)[C@H]2O.

What is the InChIKey of (1R,2S,3R,4R,5R,8R)-4-hydroxy-8-methoxycarbonyl-7-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylic acid?

The InChIKey is LWIOVCWCSYKJGP-VBZRJWOWSA-N. The full InChI is InChI=1S/C24H30O17/c1-7(25)35-6-11-16(36-8(2)26)19(37-9(3)27)20(38-10(4)28)24(39-11)41-17-13(21(30)31)12-14(22(32)34-5)18(15(17)29)40-23(12)33/h11-20,24,29H,6H2,1-5H3,(H,30,31)/t11-,12+,13-,14+,15+,16-,17+,18+,19+,20-,24+/m0/s1.

What are the key properties of (1R,2S,3R,4R,5R,8R)-4-hydroxy-8-methoxycarbonyl-7-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylic acid?

(1R,2S,3R,4R,5R,8R)-4-hydroxy-8-methoxycarbonyl-7-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 590.49 g/mol, XLogP of -2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,4R,5R,8R)-4-hydroxy-8-methoxycarbonyl-7-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 129448323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).