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

C22H42O11 — CID 45253991

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

(3S,4S,5S)-2-[(3S,4S,5R,6S)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 45253991) has the molecular formula C22H42O11 and a molecular weight of 482.57 g/mol. Its IUPAC name is (3S,4S,5S)-2-[(3S,4S,5R,6S)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3S,4S,5S)-2-[(3S,4S,5R,6S)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 45253991
• Molecular Formula: C22H42O11
• Molecular Weight: 482.57 g/mol
• Exact Mass: 482.27
• IUPAC Name: (3S,4S,5S)-2-[(3S,4S,5R,6S)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCCCCO[C@H]1OC(CO)[C@@H](OC2OC(CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C22H42O11/c1-2-3-4-5-6-7-8-9-10-30-21-19(29)17(27)20(14(12-24)32-21)33-22-18(28)16(26)15(25)13(11-23)31-22/h13-29H,2-12H2,1H3/t13?,14?,15-,16+,17+,18+,19-,20-,21+,22?/m1/s1
• InChIKey: WOQQAWHSKSSAGF-YUZHZYPPSA-N
• XLogP: -1.23
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	482.57
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5S)-2-[(3S,4S,5R,6S)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 45253991) is (3S,4S,5S)-2-[(3S,4S,5R,6S)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (3S,4S,5S)-2-[(3S,4S,5R,6S)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCO[C@H]1OC(CO)[C@@H](OC2OC(CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.

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

The InChIKey is WOQQAWHSKSSAGF-YUZHZYPPSA-N. The full InChI is InChI=1S/C22H42O11/c1-2-3-4-5-6-7-8-9-10-30-21-19(29)17(27)20(14(12-24)32-21)33-22-18(28)16(26)15(25)13(11-23)31-22/h13-29H,2-12H2,1H3/t13?,14?,15-,16+,17+,18+,19-,20-,21+,22?/m1/s1.

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

(3S,4S,5S)-2-[(3S,4S,5R,6S)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 482.57 g/mol, XLogP of -1.23, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5S)-2-[(3S,4S,5R,6S)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 45253991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).