(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(4-nitrophenyl)butoxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol

C22H33NO12 — CID 11005640

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

(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(4-nitrophenyl)butoxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 11005640) has the molecular formula C22H33NO12 and a molecular weight of 503.50 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(4-nitrophenyl)butoxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(4-nitrophenyl)butoxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 11005640
• Molecular Formula: C22H33NO12
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.20
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(4-nitrophenyl)butoxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OCCCCc3ccc([N+](=O)[O-])cc3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C22H33NO12/c1-11-15(25)17(27)18(28)22(33-11)35-20-16(26)14(10-24)34-21(19(20)29)32-9-3-2-4-12-5-7-13(8-6-12)23(30)31/h5-8,11,14-22,24-29H,2-4,9-10H2,1H3/t11-,14+,15-,16-,17+,18+,19+,20-,21+,22-/m0/s1
• InChIKey: GFCMLUJVHZKTGT-VZWSXCNISA-N
• XLogP: -1.41
• TPSA: 201.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(4-nitrophenyl)butoxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol (CID 11005640) is (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(4-nitrophenyl)butoxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(4-nitrophenyl)butoxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OCCCCc3ccc([N+](=O)[O-])cc3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is GFCMLUJVHZKTGT-VZWSXCNISA-N. The full InChI is InChI=1S/C22H33NO12/c1-11-15(25)17(27)18(28)22(33-11)35-20-16(26)14(10-24)34-21(19(20)29)32-9-3-2-4-12-5-7-13(8-6-12)23(30)31/h5-8,11,14-22,24-29H,2-4,9-10H2,1H3/t11-,14+,15-,16-,17+,18+,19+,20-,21+,22-/m0/s1.

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

(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(4-nitrophenyl)butoxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 503.50 g/mol, XLogP of -1.41, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(4-nitrophenyl)butoxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 11005640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).