dimethyl (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2H-tetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate

C37H50N4O12 — CID 10032951

About dimethyl (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2H-tetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate

dimethyl (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2H-tetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate (PubChem CID 10032951) has the molecular formula C37H50N4O12 and a molecular weight of 742.82 g/mol. Its IUPAC name is dimethyl (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2H-tetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2H-tetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate
• PubChem CID: 10032951
• Molecular Formula: C37H50N4O12
• Molecular Weight: 742.82 g/mol
• Exact Mass: 742.34
• IUPAC Name: dimethyl (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2H-tetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate
• SMILES: C=C(CC[C@]12O[C@H](c3nn[nH]n3)[C@@](O)(C(=O)OC)[C@](C(=O)OC)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
• InChI: InChI=1S/C37H50N4O12/c1-9-21(2)19-22(3)15-16-27(43)51-30-29(44)35(18-17-23(4)28(50-25(6)42)24(5)20-26-13-11-10-12-14-26)52-31(32-38-40-41-39-32)36(47,33(45)48-7)37(30,53-35)34(46)49-8/h10-16,21-22,24,28-31,44,47H,4,9,17-20H2,1-3,5-8H3,(H,38,39,40,41)/b16-15+/t21-,22+,24+,28+,29+,30+,31+,35-,36+,37-/m0/s1
• InChIKey: LANLZVLUGTXCIR-SLHPNUJXSA-N
• XLogP: 2.86
• TPSA: 218.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.82
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2H-tetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate?

The IUPAC name of dimethyl (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2H-tetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate (CID 10032951) is dimethyl (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2H-tetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate.

What is the SMILES notation for dimethyl (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2H-tetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate?

The canonical SMILES for dimethyl (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2H-tetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate is C=C(CC[C@]12O[C@H](c3nn[nH]n3)[C@@](O)(C(=O)OC)[C@](C(=O)OC)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1.

What is the InChIKey of dimethyl (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2H-tetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate?

The InChIKey is LANLZVLUGTXCIR-SLHPNUJXSA-N. The full InChI is InChI=1S/C37H50N4O12/c1-9-21(2)19-22(3)15-16-27(43)51-30-29(44)35(18-17-23(4)28(50-25(6)42)24(5)20-26-13-11-10-12-14-26)52-31(32-38-40-41-39-32)36(47,33(45)48-7)37(30,53-35)34(46)49-8/h10-16,21-22,24,28-31,44,47H,4,9,17-20H2,1-3,5-8H3,(H,38,39,40,41)/b16-15+/t21-,22+,24+,28+,29+,30+,31+,35-,36+,37-/m0/s1.

What are the key properties of dimethyl (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2H-tetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate?

dimethyl (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2H-tetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate has a molecular weight of 742.82 g/mol, XLogP of 2.86, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2H-tetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate is sourced from PubChem (CID 10032951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).