[(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate

C27H36O13 — CID 91280721

About [(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate

[(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate (PubChem CID 91280721) has the molecular formula C27H36O13 and a molecular weight of 568.57 g/mol. Its IUPAC name is [(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
• PubChem CID: 91280721
• Molecular Formula: C27H36O13
• Molecular Weight: 568.57 g/mol
• Exact Mass: 568.22
• IUPAC Name: [(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
• SMILES: CC(=O)OC1[C@H](O[C@@H]2C(OC(C)=O)[C@H](O)OC(C)[C@@H]2OCc2ccccc2)OC(C)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C27H36O13/c1-13-20(33-12-19-10-8-7-9-11-19)22(24(26(32)34-13)38-17(5)30)40-27-25(39-18(6)31)23(37-16(4)29)21(14(2)35-27)36-15(3)28/h7-11,13-14,20-27,32H,12H2,1-6H3/t13?,14?,20-,21-,22-,23-,24?,25?,26+,27-/m0/s1
• InChIKey: BXGYIAINHVYONN-SSDJESAYSA-N
• XLogP: 1.17
• TPSA: 162.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate (CID 91280721) is [(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate is CC(=O)OC1[C@H](O[C@@H]2C(OC(C)=O)[C@H](O)OC(C)[C@@H]2OCc2ccccc2)OC(C)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate?

The InChIKey is BXGYIAINHVYONN-SSDJESAYSA-N. The full InChI is InChI=1S/C27H36O13/c1-13-20(33-12-19-10-8-7-9-11-19)22(24(26(32)34-13)38-17(5)30)40-27-25(39-18(6)31)23(37-16(4)29)21(14(2)35-27)36-15(3)28/h7-11,13-14,20-27,32H,12H2,1-6H3/t13?,14?,20-,21-,22-,23-,24?,25?,26+,27-/m0/s1.

What are the key properties of [(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate?

[(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate has a molecular weight of 568.57 g/mol, XLogP of 1.17, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 91280721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).