(3R,6S)-4-[(2R,5R)-4-[(2R,5S)-3-butan-2-yloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(5-sulfanylpentoxy)propan-2-yl]oxane-3,5-diol

C30H56O16S — CID 163994275

About (3R,6S)-4-[(2R,5R)-4-[(2R,5S)-3-butan-2-yloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(5-sulfanylpentoxy)propan-2-yl]oxane-3,5-diol

(3R,6S)-4-[(2R,5R)-4-[(2R,5S)-3-butan-2-yloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(5-sulfanylpentoxy)propan-2-yl]oxane-3,5-diol (PubChem CID 163994275) has the molecular formula C30H56O16S and a molecular weight of 704.83 g/mol. Its IUPAC name is (3R,6S)-4-[(2R,5R)-4-[(2R,5S)-3-butan-2-yloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(5-sulfanylpentoxy)propan-2-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (3R,6S)-4-[(2R,5R)-4-[(2R,5S)-3-butan-2-yloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(5-sulfanylpentoxy)propan-2-yl]oxane-3,5-diol
• PubChem CID: 163994275
• Molecular Formula: C30H56O16S
• Molecular Weight: 704.83 g/mol
• Exact Mass: 704.33
• IUPAC Name: (3R,6S)-4-[(2R,5R)-4-[(2R,5S)-3-butan-2-yloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(5-sulfanylpentoxy)propan-2-yl]oxane-3,5-diol
• SMILES: CCC(C)OC1C(O)[C@H](O)C(CO)O[C@@H]1OC1C(O)[C@@H](OC2C(O)[C@@H](C(C)(C)OCCCCCS)OC(CO)[C@H]2O)OC(CO)[C@H]1O
• InChI: InChI=1S/C30H56O16S/c1-5-14(2)41-26-21(37)18(34)15(11-31)44-29(26)46-25-20(36)17(13-33)43-28(23(25)39)45-24-19(35)16(12-32)42-27(22(24)38)30(3,4)40-9-7-6-8-10-47/h14-29,31-39,47H,5-13H2,1-4H3/t14?,15?,16?,17?,18-,19-,20-,21?,22?,23?,24?,25?,26?,27+,28-,29-/m1/s1
• InChIKey: UDIGZHQPLZGVPY-DZKOMLJKSA-N
• XLogP: -2.80
• TPSA: 246.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.83
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-4-[(2R,5R)-4-[(2R,5S)-3-butan-2-yloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(5-sulfanylpentoxy)propan-2-yl]oxane-3,5-diol?

The IUPAC name of (3R,6S)-4-[(2R,5R)-4-[(2R,5S)-3-butan-2-yloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(5-sulfanylpentoxy)propan-2-yl]oxane-3,5-diol (CID 163994275) is (3R,6S)-4-[(2R,5R)-4-[(2R,5S)-3-butan-2-yloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(5-sulfanylpentoxy)propan-2-yl]oxane-3,5-diol.

What is the SMILES notation for (3R,6S)-4-[(2R,5R)-4-[(2R,5S)-3-butan-2-yloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(5-sulfanylpentoxy)propan-2-yl]oxane-3,5-diol?

The canonical SMILES for (3R,6S)-4-[(2R,5R)-4-[(2R,5S)-3-butan-2-yloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(5-sulfanylpentoxy)propan-2-yl]oxane-3,5-diol is CCC(C)OC1C(O)[C@H](O)C(CO)O[C@@H]1OC1C(O)[C@@H](OC2C(O)[C@@H](C(C)(C)OCCCCCS)OC(CO)[C@H]2O)OC(CO)[C@H]1O.

What is the InChIKey of (3R,6S)-4-[(2R,5R)-4-[(2R,5S)-3-butan-2-yloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(5-sulfanylpentoxy)propan-2-yl]oxane-3,5-diol?

The InChIKey is UDIGZHQPLZGVPY-DZKOMLJKSA-N. The full InChI is InChI=1S/C30H56O16S/c1-5-14(2)41-26-21(37)18(34)15(11-31)44-29(26)46-25-20(36)17(13-33)43-28(23(25)39)45-24-19(35)16(12-32)42-27(22(24)38)30(3,4)40-9-7-6-8-10-47/h14-29,31-39,47H,5-13H2,1-4H3/t14?,15?,16?,17?,18-,19-,20-,21?,22?,23?,24?,25?,26?,27+,28-,29-/m1/s1.

What are the key properties of (3R,6S)-4-[(2R,5R)-4-[(2R,5S)-3-butan-2-yloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(5-sulfanylpentoxy)propan-2-yl]oxane-3,5-diol?

(3R,6S)-4-[(2R,5R)-4-[(2R,5S)-3-butan-2-yloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(5-sulfanylpentoxy)propan-2-yl]oxane-3,5-diol has a molecular weight of 704.83 g/mol, XLogP of -2.80, 17 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-4-[(2R,5R)-4-[(2R,5S)-3-butan-2-yloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(5-sulfanylpentoxy)propan-2-yl]oxane-3,5-diol is sourced from PubChem (CID 163994275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).