[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

C25H38O14 — CID 170905630

About [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 170905630) has the molecular formula C25H38O14 and a molecular weight of 562.57 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 170905630
• Molecular Formula: C25H38O14
• Molecular Weight: 562.57 g/mol
• Exact Mass: 562.23
• IUPAC Name: [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
• SMILES: C#CCOCCOCCOCCOCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C25H38O14/c1-6-7-30-8-9-31-10-11-32-12-13-33-14-15-34-25-24(38-20(5)29)23(37-19(4)28)22(36-18(3)27)21(39-25)16-35-17(2)26/h1,21-25H,7-16H2,2-5H3/t21-,22-,23+,24+,25+/m1/s1
• InChIKey: OAGPELHTINAWKB-VAFBSOEGSA-N
• XLogP: -0.21
• TPSA: 160.58 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.57
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (CID 170905630) is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is C#CCOCCOCCOCCOCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The InChIKey is OAGPELHTINAWKB-VAFBSOEGSA-N. The full InChI is InChI=1S/C25H38O14/c1-6-7-30-8-9-31-10-11-32-12-13-33-14-15-34-25-24(38-20(5)29)23(37-19(4)28)22(36-18(3)27)21(39-25)16-35-17(2)26/h1,21-25H,7-16H2,2-5H3/t21-,22-,23+,24+,25+/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 562.57 g/mol, XLogP of -0.21, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 170905630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).