[(3aR,4S,6aR,8S,9R,9aS,9bS)-3,6-dimethylidene-4-[(2R)-2-methyloxirane-2-carbonyl]oxy-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-8-yl] (4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate

C35H33NO9 — CID 11490434

About [(3aR,4S,6aR,8S,9R,9aS,9bS)-3,6-dimethylidene-4-[(2R)-2-methyloxirane-2-carbonyl]oxy-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-8-yl] (4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate

[(3aR,4S,6aR,8S,9R,9aS,9bS)-3,6-dimethylidene-4-[(2R)-2-methyloxirane-2-carbonyl]oxy-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-8-yl] (4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate (PubChem CID 11490434) has the molecular formula C35H33NO9 and a molecular weight of 611.65 g/mol. Its IUPAC name is [(3aR,4S,6aR,8S,9R,9aS,9bS)-3,6-dimethylidene-4-[(2R)-2-methyloxirane-2-carbonyl]oxy-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-8-yl] (4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate.

Molecular Properties

• Compound Name: [(3aR,4S,6aR,8S,9R,9aS,9bS)-3,6-dimethylidene-4-[(2R)-2-methyloxirane-2-carbonyl]oxy-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-8-yl] (4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
• PubChem CID: 11490434
• Molecular Formula: C35H33NO9
• Molecular Weight: 611.65 g/mol
• Exact Mass: 611.22
• IUPAC Name: [(3aR,4S,6aR,8S,9R,9aS,9bS)-3,6-dimethylidene-4-[(2R)-2-methyloxirane-2-carbonyl]oxy-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-8-yl] (4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
• SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@]1(C)CO1)CC(=C)[C@@H]1C[C@H](OC(=O)[C@@H]3OC(c4ccccc4)=N[C@H]3c3ccccc3)[C@]3(CO3)[C@H]21
• InChI: InChI=1S/C35H33NO9/c1-18-14-23(42-33(39)34(3)16-40-34)25-19(2)31(37)45-28(25)26-22(18)15-24(35(26)17-41-35)43-32(38)29-27(20-10-6-4-7-11-20)36-30(44-29)21-12-8-5-9-13-21/h4-13,22-29H,1-2,14-17H2,3H3/t22-,23-,24-,25+,26-,27-,28-,29+,34+,35+/m0/s1
• InChIKey: RZUWXOSJGMYVEG-BFVXQGQVSA-N
• XLogP: 3.65
• TPSA: 125.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.65
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aR,8S,9R,9aS,9bS)-3,6-dimethylidene-4-[(2R)-2-methyloxirane-2-carbonyl]oxy-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-8-yl] (4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate?

The IUPAC name of [(3aR,4S,6aR,8S,9R,9aS,9bS)-3,6-dimethylidene-4-[(2R)-2-methyloxirane-2-carbonyl]oxy-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-8-yl] (4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate (CID 11490434) is [(3aR,4S,6aR,8S,9R,9aS,9bS)-3,6-dimethylidene-4-[(2R)-2-methyloxirane-2-carbonyl]oxy-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-8-yl] (4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate.

What is the SMILES notation for [(3aR,4S,6aR,8S,9R,9aS,9bS)-3,6-dimethylidene-4-[(2R)-2-methyloxirane-2-carbonyl]oxy-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-8-yl] (4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate?

The canonical SMILES for [(3aR,4S,6aR,8S,9R,9aS,9bS)-3,6-dimethylidene-4-[(2R)-2-methyloxirane-2-carbonyl]oxy-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-8-yl] (4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate is C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@]1(C)CO1)CC(=C)[C@@H]1C[C@H](OC(=O)[C@@H]3OC(c4ccccc4)=N[C@H]3c3ccccc3)[C@]3(CO3)[C@H]21.

What is the InChIKey of [(3aR,4S,6aR,8S,9R,9aS,9bS)-3,6-dimethylidene-4-[(2R)-2-methyloxirane-2-carbonyl]oxy-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-8-yl] (4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate?

The InChIKey is RZUWXOSJGMYVEG-BFVXQGQVSA-N. The full InChI is InChI=1S/C35H33NO9/c1-18-14-23(42-33(39)34(3)16-40-34)25-19(2)31(37)45-28(25)26-22(18)15-24(35(26)17-41-35)43-32(38)29-27(20-10-6-4-7-11-20)36-30(44-29)21-12-8-5-9-13-21/h4-13,22-29H,1-2,14-17H2,3H3/t22-,23-,24-,25+,26-,27-,28-,29+,34+,35+/m0/s1.

What are the key properties of [(3aR,4S,6aR,8S,9R,9aS,9bS)-3,6-dimethylidene-4-[(2R)-2-methyloxirane-2-carbonyl]oxy-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-8-yl] (4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate?

[(3aR,4S,6aR,8S,9R,9aS,9bS)-3,6-dimethylidene-4-[(2R)-2-methyloxirane-2-carbonyl]oxy-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-8-yl] (4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate has a molecular weight of 611.65 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,6aR,8S,9R,9aS,9bS)-3,6-dimethylidene-4-[(2R)-2-methyloxirane-2-carbonyl]oxy-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-8-yl] (4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 11490434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).