[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate

C22H29Cl3O13 — CID 124772535

About [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate

[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 124772535) has the molecular formula C22H29Cl3O13 and a molecular weight of 607.82 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 124772535
• Molecular Formula: C22H29Cl3O13
• Molecular Weight: 607.82 g/mol
• Exact Mass: 606.07
• IUPAC Name: [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1Cl
• InChI: InChI=1S/C22H29Cl3O13/c1-9(26)31-7-15-16(25)18(33-11(3)28)19(34-12(4)29)21(36-15)38-22(8-24)20(35-13(5)30)17(32-10(2)27)14(6-23)37-22/h14-21H,6-8H2,1-5H3/t14-,15+,16-,17+,18-,19-,20+,21-,22+/m1/s1
• InChIKey: WBOCSUAOZWICQT-FZRQWHSRSA-N
• XLogP: 1.20
• TPSA: 159.19 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.82
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate (CID 124772535) is [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1Cl.

What is the InChIKey of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is WBOCSUAOZWICQT-FZRQWHSRSA-N. The full InChI is InChI=1S/C22H29Cl3O13/c1-9(26)31-7-15-16(25)18(33-11(3)28)19(34-12(4)29)21(36-15)38-22(8-24)20(35-13(5)30)17(32-10(2)27)14(6-23)37-22/h14-21H,6-8H2,1-5H3/t14-,15+,16-,17+,18-,19-,20+,21-,22+/m1/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate?

[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 607.82 g/mol, XLogP of 1.20, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 124772535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).