(2S,3R,6R,8R,9R)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-[(2S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione

C31H53NO9 — CID 140536771

About (2S,3R,6R,8R,9R)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-[(2S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione

(2S,3R,6R,8R,9R)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-[(2S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione (PubChem CID 140536771) has the molecular formula C31H53NO9 and a molecular weight of 583.76 g/mol. Its IUPAC name is (2S,3R,6R,8R,9R)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-[(2S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione.

Molecular Properties

• Compound Name: (2S,3R,6R,8R,9R)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-[(2S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione
• PubChem CID: 140536771
• Molecular Formula: C31H53NO9
• Molecular Weight: 583.76 g/mol
• Exact Mass: 583.37
• IUPAC Name: (2S,3R,6R,8R,9R)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-[(2S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione
• SMILES: CC[C@H]1OC(C)(C)O[C@@]1(C)[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(NC)C2O)C2(C)CC(C)C(O2)[C@@H]1C
• InChI: InChI=1S/C31H53NO9/c1-12-21-31(10,41-29(7,8)39-21)26-19(6)24-15(2)14-30(9,40-24)25(17(4)22(33)18(5)27(35)37-26)38-28-23(34)20(32-11)13-16(3)36-28/h15-21,23-26,28,32,34H,12-14H2,1-11H3/t15?,16?,17-,18+,19-,20?,21+,23?,24?,25+,26+,28-,30?,31+/m0/s1
• InChIKey: KCMYLCLLIBCIMH-APHXEKHDSA-N
• XLogP: 3.36
• TPSA: 121.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.76
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R,8R,9R)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-[(2S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione?

The IUPAC name of (2S,3R,6R,8R,9R)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-[(2S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione (CID 140536771) is (2S,3R,6R,8R,9R)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-[(2S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione.

What is the SMILES notation for (2S,3R,6R,8R,9R)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-[(2S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione?

The canonical SMILES for (2S,3R,6R,8R,9R)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-[(2S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione is CC[C@H]1OC(C)(C)O[C@@]1(C)[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(NC)C2O)C2(C)CC(C)C(O2)[C@@H]1C.

What is the InChIKey of (2S,3R,6R,8R,9R)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-[(2S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione?

The InChIKey is KCMYLCLLIBCIMH-APHXEKHDSA-N. The full InChI is InChI=1S/C31H53NO9/c1-12-21-31(10,41-29(7,8)39-21)26-19(6)24-15(2)14-30(9,40-24)25(17(4)22(33)18(5)27(35)37-26)38-28-23(34)20(32-11)13-16(3)36-28/h15-21,23-26,28,32,34H,12-14H2,1-11H3/t15?,16?,17-,18+,19-,20?,21+,23?,24?,25+,26+,28-,30?,31+/m0/s1.

What are the key properties of (2S,3R,6R,8R,9R)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-[(2S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione?

(2S,3R,6R,8R,9R)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-[(2S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione has a molecular weight of 583.76 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,6R,8R,9R)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-[(2S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione is sourced from PubChem (CID 140536771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).