(2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-6-[[(2S,3R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C24H40O20 — CID 172641780

About (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-6-[[(2S,3R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-6-[[(2S,3R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 172641780) has the molecular formula C24H40O20 and a molecular weight of 648.56 g/mol. Its IUPAC name is (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-6-[[(2S,3R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-6-[[(2S,3R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 172641780
• Molecular Formula: C24H40O20
• Molecular Weight: 648.56 g/mol
• Exact Mass: 648.21
• IUPAC Name: (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-6-[[(2S,3R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC1O[C@@H](O[C@@H]2C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](O[C@@H]4C5CO[C@H](O5)C(O)[C@H]4O)C(O)[C@H]3O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C24H40O20/c25-1-5-9(28)10(29)14(33)22(38-5)42-18-6(2-26)39-23(16(35)12(18)31)43-19-7(3-27)40-24(17(36)13(19)32)44-20-8-4-37-21(41-8)15(34)11(20)30/h5-36H,1-4H2/t5?,6?,7?,8?,9-,10+,11-,12-,13-,14?,15?,16?,17?,18-,19-,20-,21-,22+,23+,24+/m1/s1
• InChIKey: PJNVJHXNALKJOL-LBRODZTFSA-N
• XLogP: -8.70
• TPSA: 316.60 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.56
LogP ≤ 5	-8.70
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-6-[[(2S,3R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-6-[[(2S,3R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 172641780) is (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-6-[[(2S,3R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-6-[[(2S,3R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-6-[[(2S,3R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1O[C@@H](O[C@@H]2C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](O[C@@H]4C5CO[C@H](O5)C(O)[C@H]4O)C(O)[C@H]3O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-6-[[(2S,3R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is PJNVJHXNALKJOL-LBRODZTFSA-N. The full InChI is InChI=1S/C24H40O20/c25-1-5-9(28)10(29)14(33)22(38-5)42-18-6(2-26)39-23(16(35)12(18)31)43-19-7(3-27)40-24(17(36)13(19)32)44-20-8-4-37-21(41-8)15(34)11(20)30/h5-36H,1-4H2/t5?,6?,7?,8?,9-,10+,11-,12-,13-,14?,15?,16?,17?,18-,19-,20-,21-,22+,23+,24+/m1/s1.

What are the key properties of (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-6-[[(2S,3R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-6-[[(2S,3R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 648.56 g/mol, XLogP of -8.70, 9 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-6-[[(2S,3R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 172641780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).