[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

C21H32O14 — CID 162646051

About [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 162646051) has the molecular formula C21H32O14 and a molecular weight of 508.47 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 162646051
• Molecular Formula: C21H32O14
• Molecular Weight: 508.47 g/mol
• Exact Mass: 508.18
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C21H32O14/c1-8-16(31-10(3)23)18(32-11(4)24)19(33-12(5)25)21(30-8)35-17-15(27)14(26)13(7-29-9(2)22)34-20(17)28-6/h8,13-21,26-27H,7H2,1-6H3/t8-,13+,14+,15-,16-,17+,18+,19+,20+,21-/m0/s1
• InChIKey: YFCBRNUVXSZGFY-WUCFHBHESA-N
• XLogP: -1.43
• TPSA: 182.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.47
LogP ≤ 5	-1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 162646051) is [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate is CO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is YFCBRNUVXSZGFY-WUCFHBHESA-N. The full InChI is InChI=1S/C21H32O14/c1-8-16(31-10(3)23)18(32-11(4)24)19(33-12(5)25)21(30-8)35-17-15(27)14(26)13(7-29-9(2)22)34-20(17)28-6/h8,13-21,26-27H,7H2,1-6H3/t8-,13+,14+,15-,16-,17+,18+,19+,20+,21-/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 508.47 g/mol, XLogP of -1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162646051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).