[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxyoxan-2-yl]methyl acetate

C18H29ClO11 — CID 91364859

About [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxyoxan-2-yl]methyl acetate (PubChem CID 91364859) has the molecular formula C18H29ClO11 and a molecular weight of 456.87 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxyoxan-2-yl]methyl acetate
• PubChem CID: 91364859
• Molecular Formula: C18H29ClO11
• Molecular Weight: 456.87 g/mol
• Exact Mass: 456.14
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](OCCOCCOCCCl)[C@H](OC(C)=O)[C@@H](O)[C@H]1OC(C)=O
• InChI: InChI=1S/C18H29ClO11/c1-11(20)27-10-14-16(28-12(2)21)15(23)17(29-13(3)22)18(30-14)26-9-8-25-7-6-24-5-4-19/h14-18,23H,4-10H2,1-3H3/t14-,15+,16+,17-,18+/m1/s1
• InChIKey: IRTZSNGFIONMSD-ICUGJSFKSA-N
• XLogP: -0.21
• TPSA: 136.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.87
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxyoxan-2-yl]methyl acetate (CID 91364859) is [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OCCOCCOCCCl)[C@H](OC(C)=O)[C@@H](O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxyoxan-2-yl]methyl acetate?

The InChIKey is IRTZSNGFIONMSD-ICUGJSFKSA-N. The full InChI is InChI=1S/C18H29ClO11/c1-11(20)27-10-14-16(28-12(2)21)15(23)17(29-13(3)22)18(30-14)26-9-8-25-7-6-24-5-4-19/h14-18,23H,4-10H2,1-3H3/t14-,15+,16+,17-,18+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 456.87 g/mol, XLogP of -0.21, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 91364859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).