[(1R,2R,3S,4S,5R)-2,3,4-triacetyloxy-5-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxycyclohexyl]methyl acetate

C29H40O18 — CID 155928587

About [(1R,2R,3S,4S,5R)-2,3,4-triacetyloxy-5-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxycyclohexyl]methyl acetate

[(1R,2R,3S,4S,5R)-2,3,4-triacetyloxy-5-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxycyclohexyl]methyl acetate (PubChem CID 155928587) has the molecular formula C29H40O18 and a molecular weight of 676.62 g/mol. Its IUPAC name is [(1R,2R,3S,4S,5R)-2,3,4-triacetyloxy-5-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxycyclohexyl]methyl acetate.

Molecular Properties

• Compound Name: [(1R,2R,3S,4S,5R)-2,3,4-triacetyloxy-5-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxycyclohexyl]methyl acetate
• PubChem CID: 155928587
• Molecular Formula: C29H40O18
• Molecular Weight: 676.62 g/mol
• Exact Mass: 676.22
• IUPAC Name: [(1R,2R,3S,4S,5R)-2,3,4-triacetyloxy-5-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxycyclohexyl]methyl acetate
• SMILES: CC(=O)OC[C@H]1C[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C29H40O18/c1-12(30)38-10-20-9-21(24(41-15(4)33)26(42-16(5)34)23(20)40-14(3)32)46-25-22(11-39-13(2)31)47-29(45-19(8)37)28(44-18(7)36)27(25)43-17(6)35/h20-29H,9-11H2,1-8H3/t20-,21-,22-,23-,24+,25-,26+,27+,28-,29-/m1/s1
• InChIKey: BRGNGZKFUXBSRQ-DINWMTDRSA-N
• XLogP: -0.17
• TPSA: 228.86 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.62
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S,5R)-2,3,4-triacetyloxy-5-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxycyclohexyl]methyl acetate?

The IUPAC name of [(1R,2R,3S,4S,5R)-2,3,4-triacetyloxy-5-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxycyclohexyl]methyl acetate (CID 155928587) is [(1R,2R,3S,4S,5R)-2,3,4-triacetyloxy-5-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxycyclohexyl]methyl acetate.

What is the SMILES notation for [(1R,2R,3S,4S,5R)-2,3,4-triacetyloxy-5-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxycyclohexyl]methyl acetate?

The canonical SMILES for [(1R,2R,3S,4S,5R)-2,3,4-triacetyloxy-5-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxycyclohexyl]methyl acetate is CC(=O)OC[C@H]1C[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(1R,2R,3S,4S,5R)-2,3,4-triacetyloxy-5-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxycyclohexyl]methyl acetate?

The InChIKey is BRGNGZKFUXBSRQ-DINWMTDRSA-N. The full InChI is InChI=1S/C29H40O18/c1-12(30)38-10-20-9-21(24(41-15(4)33)26(42-16(5)34)23(20)40-14(3)32)46-25-22(11-39-13(2)31)47-29(45-19(8)37)28(44-18(7)36)27(25)43-17(6)35/h20-29H,9-11H2,1-8H3/t20-,21-,22-,23-,24+,25-,26+,27+,28-,29-/m1/s1.

What are the key properties of [(1R,2R,3S,4S,5R)-2,3,4-triacetyloxy-5-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxycyclohexyl]methyl acetate?

[(1R,2R,3S,4S,5R)-2,3,4-triacetyloxy-5-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxycyclohexyl]methyl acetate has a molecular weight of 676.62 g/mol, XLogP of -0.17, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,4S,5R)-2,3,4-triacetyloxy-5-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxycyclohexyl]methyl acetate is sourced from PubChem (CID 155928587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).