methyl (2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate

C38H44N6O10 — CID 124587510

About methyl (2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate

methyl (2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate (PubChem CID 124587510) has the molecular formula C38H44N6O10 and a molecular weight of 744.80 g/mol. Its IUPAC name is methyl (2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate
• PubChem CID: 124587510
• Molecular Formula: C38H44N6O10
• Molecular Weight: 744.80 g/mol
• Exact Mass: 744.31
• IUPAC Name: methyl (2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn([C@H]3O[C@@H](C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)n2)cc1
• InChI: InChI=1S/C38H44N6O10/c1-6-7-14-29-39-38(19-10-11-20-38)37(49)43(29)21-25-15-17-26(18-16-25)27-12-8-9-13-28(27)34-40-42-44(41-34)35-32(53-24(4)47)30(51-22(2)45)31(52-23(3)46)33(54-35)36(48)50-5/h8-9,12-13,15-18,30-33,35H,6-7,10-11,14,19-21H2,1-5H3/t30-,31-,32-,33-,35+/m1/s1
• InChIKey: UKSGMKYWGKQGGT-ABXDVSFDSA-N
• XLogP: 4.12
• TPSA: 190.70 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.80
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate?

The IUPAC name of methyl (2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate (CID 124587510) is methyl (2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate?

The canonical SMILES for methyl (2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn([C@H]3O[C@@H](C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)n2)cc1.

What is the InChIKey of methyl (2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate?

The InChIKey is UKSGMKYWGKQGGT-ABXDVSFDSA-N. The full InChI is InChI=1S/C38H44N6O10/c1-6-7-14-29-39-38(19-10-11-20-38)37(49)43(29)21-25-15-17-26(18-16-25)27-12-8-9-13-28(27)34-40-42-44(41-34)35-32(53-24(4)47)30(51-22(2)45)31(52-23(3)46)33(54-35)36(48)50-5/h8-9,12-13,15-18,30-33,35H,6-7,10-11,14,19-21H2,1-5H3/t30-,31-,32-,33-,35+/m1/s1.

What are the key properties of methyl (2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate?

methyl (2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate has a molecular weight of 744.80 g/mol, XLogP of 4.12, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate is sourced from PubChem (CID 124587510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).