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

C34H46O12 — CID 10054989

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

dimethyl (1R,2R,3R,4R,5S)-3-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-2,4-dihydroxy-5-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-oxo-6,8-dioxabicyclo[3.2.1]octane-1,2-dicarboxylate (PubChem CID 10054989) has the molecular formula C34H46O12 and a molecular weight of 646.73 g/mol. Its IUPAC name is dimethyl (1R,2R,3R,4R,5S)-3-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-2,4-dihydroxy-5-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-oxo-6,8-dioxabicyclo[3.2.1]octane-1,2-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (1R,2R,3R,4R,5S)-3-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-2,4-dihydroxy-5-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-oxo-6,8-dioxabicyclo[3.2.1]octane-1,2-dicarboxylate
• PubChem CID: 10054989
• Molecular Formula: C34H46O12
• Molecular Weight: 646.73 g/mol
• Exact Mass: 646.30
• IUPAC Name: dimethyl (1R,2R,3R,4R,5S)-3-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-2,4-dihydroxy-5-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-oxo-6,8-dioxabicyclo[3.2.1]octane-1,2-dicarboxylate
• SMILES: C=C(CC[C@@]12OC(=O)[C@@](C(=O)OC)(O1)[C@@](O)(C(=O)OC)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](O)[C@H](C)Cc1ccccc1
• InChI: InChI=1S/C34H46O12/c1-8-20(2)18-21(3)14-15-25(35)44-28-27(37)32(17-16-22(4)26(36)23(5)19-24-12-10-9-11-13-24)45-31(40)34(46-32,30(39)43-7)33(28,41)29(38)42-6/h9-15,20-21,23,26-28,36-37,41H,4,8,16-19H2,1-3,5-7H3/b15-14+/t20-,21+,23+,26+,27+,28+,32+,33-,34+/m0/s1
• InChIKey: YPBJVJJVDCXDEG-SWIMJSRISA-N
• XLogP: 2.56
• TPSA: 175.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.73
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (1R,2R,3R,4R,5S)-3-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-2,4-dihydroxy-5-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-oxo-6,8-dioxabicyclo[3.2.1]octane-1,2-dicarboxylate?

The IUPAC name of dimethyl (1R,2R,3R,4R,5S)-3-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-2,4-dihydroxy-5-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-oxo-6,8-dioxabicyclo[3.2.1]octane-1,2-dicarboxylate (CID 10054989) is dimethyl (1R,2R,3R,4R,5S)-3-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-2,4-dihydroxy-5-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-oxo-6,8-dioxabicyclo[3.2.1]octane-1,2-dicarboxylate.

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

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

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

The InChIKey is YPBJVJJVDCXDEG-SWIMJSRISA-N. The full InChI is InChI=1S/C34H46O12/c1-8-20(2)18-21(3)14-15-25(35)44-28-27(37)32(17-16-22(4)26(36)23(5)19-24-12-10-9-11-13-24)45-31(40)34(46-32,30(39)43-7)33(28,41)29(38)42-6/h9-15,20-21,23,26-28,36-37,41H,4,8,16-19H2,1-3,5-7H3/b15-14+/t20-,21+,23+,26+,27+,28+,32+,33-,34+/m0/s1.

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

dimethyl (1R,2R,3R,4R,5S)-3-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-2,4-dihydroxy-5-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-oxo-6,8-dioxabicyclo[3.2.1]octane-1,2-dicarboxylate has a molecular weight of 646.73 g/mol, XLogP of 2.56, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (1R,2R,3R,4R,5S)-3-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-2,4-dihydroxy-5-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-oxo-6,8-dioxabicyclo[3.2.1]octane-1,2-dicarboxylate is sourced from PubChem (CID 10054989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).