(2S,3R,4R,5S)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-5-[5-(2-prop-2-ynoxyethoxy)pentoxy]hexane-1,3,4,6-tetrol

C25H44O11 — CID 176837312

About (2S,3R,4R,5S)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-5-[5-(2-prop-2-ynoxyethoxy)pentoxy]hexane-1,3,4,6-tetrol

(2S,3R,4R,5S)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-5-[5-(2-prop-2-ynoxyethoxy)pentoxy]hexane-1,3,4,6-tetrol (PubChem CID 176837312) has the molecular formula C25H44O11 and a molecular weight of 520.62 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-5-[5-(2-prop-2-ynoxyethoxy)pentoxy]hexane-1,3,4,6-tetrol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-5-[5-(2-prop-2-ynoxyethoxy)pentoxy]hexane-1,3,4,6-tetrol
• PubChem CID: 176837312
• Molecular Formula: C25H44O11
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.29
• IUPAC Name: (2S,3R,4R,5S)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-5-[5-(2-prop-2-ynoxyethoxy)pentoxy]hexane-1,3,4,6-tetrol
• SMILES: C#CCOCCOCCCCCO[C@@H](CO)[C@H](O)[C@@H](O)[C@H](CO)OCCOCCOCCOCC#C
• InChI: InChI=1S/C25H44O11/c1-3-8-30-12-14-32-10-6-5-7-11-35-22(20-26)24(28)25(29)23(21-27)36-19-18-34-17-16-33-15-13-31-9-4-2/h1-2,22-29H,5-21H2/t22-,23-,24-,25-/m0/s1
• InChIKey: UXWZHRXGIVXUQU-QORCZRPOSA-N
• XLogP: -1.02
• TPSA: 145.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-5-[5-(2-prop-2-ynoxyethoxy)pentoxy]hexane-1,3,4,6-tetrol?

The IUPAC name of (2S,3R,4R,5S)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-5-[5-(2-prop-2-ynoxyethoxy)pentoxy]hexane-1,3,4,6-tetrol (CID 176837312) is (2S,3R,4R,5S)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-5-[5-(2-prop-2-ynoxyethoxy)pentoxy]hexane-1,3,4,6-tetrol.

What is the SMILES notation for (2S,3R,4R,5S)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-5-[5-(2-prop-2-ynoxyethoxy)pentoxy]hexane-1,3,4,6-tetrol?

The canonical SMILES for (2S,3R,4R,5S)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-5-[5-(2-prop-2-ynoxyethoxy)pentoxy]hexane-1,3,4,6-tetrol is C#CCOCCOCCCCCO[C@@H](CO)[C@H](O)[C@@H](O)[C@H](CO)OCCOCCOCCOCC#C.

What is the InChIKey of (2S,3R,4R,5S)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-5-[5-(2-prop-2-ynoxyethoxy)pentoxy]hexane-1,3,4,6-tetrol?

The InChIKey is UXWZHRXGIVXUQU-QORCZRPOSA-N. The full InChI is InChI=1S/C25H44O11/c1-3-8-30-12-14-32-10-6-5-7-11-35-22(20-26)24(28)25(29)23(21-27)36-19-18-34-17-16-33-15-13-31-9-4-2/h1-2,22-29H,5-21H2/t22-,23-,24-,25-/m0/s1.

What are the key properties of (2S,3R,4R,5S)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-5-[5-(2-prop-2-ynoxyethoxy)pentoxy]hexane-1,3,4,6-tetrol?

(2S,3R,4R,5S)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-5-[5-(2-prop-2-ynoxyethoxy)pentoxy]hexane-1,3,4,6-tetrol has a molecular weight of 520.62 g/mol, XLogP of -1.02, 27 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-5-[5-(2-prop-2-ynoxyethoxy)pentoxy]hexane-1,3,4,6-tetrol is sourced from PubChem (CID 176837312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).