(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-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione

C34H57NO10 — CID 140536776

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-morpholin-4-yloxan-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-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione (PubChem CID 140536776) has the molecular formula C34H57NO10 and a molecular weight of 639.83 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-morpholin-4-yloxan-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-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione
• PubChem CID: 140536776
• Molecular Formula: C34H57NO10
• Molecular Weight: 639.83 g/mol
• Exact Mass: 639.40
• 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-morpholin-4-yloxan-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(N3CCOCC3)C2O)C2(C)CC(C)C(O2)[C@@H]1C
• InChI: InChI=1S/C34H57NO10/c1-11-24-34(10,45-32(7,8)43-24)29-22(6)27-18(2)17-33(9,44-27)28(20(4)25(36)21(5)30(38)41-29)42-31-26(37)23(16-19(3)40-31)35-12-14-39-15-13-35/h18-24,26-29,31,37H,11-17H2,1-10H3/t18?,19?,20-,21+,22-,23?,24+,26?,27?,28+,29+,31-,33?,34+/m0/s1
• InChIKey: ZTYBVDJWQKRAGB-WMWWBXMESA-N
• XLogP: 3.47
• TPSA: 122.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.83
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-morpholin-4-yloxan-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-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione (CID 140536776) 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-morpholin-4-yloxan-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-morpholin-4-yloxan-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-morpholin-4-yloxan-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(N3CCOCC3)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-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione?

The InChIKey is ZTYBVDJWQKRAGB-WMWWBXMESA-N. The full InChI is InChI=1S/C34H57NO10/c1-11-24-34(10,45-32(7,8)43-24)29-22(6)27-18(2)17-33(9,44-27)28(20(4)25(36)21(5)30(38)41-29)42-31-26(37)23(16-19(3)40-31)35-12-14-39-15-13-35/h18-24,26-29,31,37H,11-17H2,1-10H3/t18?,19?,20-,21+,22-,23?,24+,26?,27?,28+,29+,31-,33?,34+/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-morpholin-4-yloxan-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-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione has a molecular weight of 639.83 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 11 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-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione is sourced from PubChem (CID 140536776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).