(2S,5S)-5-[(2R,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol

C20H38O15 — CID 129095443

About (2S,5S)-5-[(2R,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol

(2S,5S)-5-[(2R,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol (PubChem CID 129095443) has the molecular formula C20H38O15 and a molecular weight of 518.51 g/mol. Its IUPAC name is (2S,5S)-5-[(2R,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol.

Molecular Properties

• Compound Name: (2S,5S)-5-[(2R,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol
• PubChem CID: 129095443
• Molecular Formula: C20H38O15
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.22
• IUPAC Name: (2S,5S)-5-[(2R,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol
• SMILES: C[C@H](O)C(CO)O[C@H](O[C@@H]1C(CO)O[C@H](O[C@@H]2C(CO)O[C@@H](C)C(O)C2O)C(O)C1O)[C@@H](O)CO
• InChI: InChI=1S/C20H38O15/c1-7(25)10(4-22)32-19(9(26)3-21)34-18-12(6-24)33-20(16(30)15(18)29)35-17-11(5-23)31-8(2)13(27)14(17)28/h7-30H,3-6H2,1-2H3/t7-,8-,9-,10?,11?,12?,13?,14?,15?,16?,17+,18+,19+,20+/m0/s1
• InChIKey: RSDUEPRVZOTJLC-ZVBKSRBISA-N
• XLogP: -5.87
• TPSA: 248.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	-5.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[(2R,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol?

The IUPAC name of (2S,5S)-5-[(2R,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol (CID 129095443) is (2S,5S)-5-[(2R,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol.

What is the SMILES notation for (2S,5S)-5-[(2R,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol?

The canonical SMILES for (2S,5S)-5-[(2R,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol is C[C@H](O)C(CO)O[C@H](O[C@@H]1C(CO)O[C@H](O[C@@H]2C(CO)O[C@@H](C)C(O)C2O)C(O)C1O)[C@@H](O)CO.

What is the InChIKey of (2S,5S)-5-[(2R,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol?

The InChIKey is RSDUEPRVZOTJLC-ZVBKSRBISA-N. The full InChI is InChI=1S/C20H38O15/c1-7(25)10(4-22)32-19(9(26)3-21)34-18-12(6-24)33-20(16(30)15(18)29)35-17-11(5-23)31-8(2)13(27)14(17)28/h7-30H,3-6H2,1-2H3/t7-,8-,9-,10?,11?,12?,13?,14?,15?,16?,17+,18+,19+,20+/m0/s1.

What are the key properties of (2S,5S)-5-[(2R,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol?

(2S,5S)-5-[(2R,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol has a molecular weight of 518.51 g/mol, XLogP of -5.87, 12 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-[(2R,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol is sourced from PubChem (CID 129095443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).