[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate

C22H30O15 — CID 171991255

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate (PubChem CID 171991255) has the molecular formula C22H30O15 and a molecular weight of 534.47 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate
• PubChem CID: 171991255
• Molecular Formula: C22H30O15
• Molecular Weight: 534.47 g/mol
• Exact Mass: 534.16
• IUPAC Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OC2[C@H]3CO[C@H](O3)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O
• InChI: InChI=1S/C22H30O15/c1-8(23)29-6-13-15(28)17(31-9(2)24)19(33-11(4)26)22(35-13)37-16-14-7-30-21(36-14)20(34-12(5)27)18(16)32-10(3)25/h13-22,28H,6-7H2,1-5H3/t13-,14-,15-,16?,17+,18+,19-,20-,21-,22+/m1/s1
• InChIKey: SYWLDUVYMYIDKQ-KKVBSMGHSA-N
• XLogP: -1.50
• TPSA: 188.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.47
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate (CID 171991255) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC2[C@H]3CO[C@H](O3)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate?

The InChIKey is SYWLDUVYMYIDKQ-KKVBSMGHSA-N. The full InChI is InChI=1S/C22H30O15/c1-8(23)29-6-13-15(28)17(31-9(2)24)19(33-11(4)26)22(35-13)37-16-14-7-30-21(36-14)20(34-12(5)27)18(16)32-10(3)25/h13-22,28H,6-7H2,1-5H3/t13-,14-,15-,16?,17+,18+,19-,20-,21-,22+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 534.47 g/mol, XLogP of -1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 171991255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).