[(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-2-hydroxy-2-methyl-3-oxobutanoate

C26H34O12 — CID 125115508

About [(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-2-hydroxy-2-methyl-3-oxobutanoate

[(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-2-hydroxy-2-methyl-3-oxobutanoate (PubChem CID 125115508) has the molecular formula C26H34O12 and a molecular weight of 538.55 g/mol. Its IUPAC name is [(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-2-hydroxy-2-methyl-3-oxobutanoate.

Molecular Properties

• Compound Name: [(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-2-hydroxy-2-methyl-3-oxobutanoate
• PubChem CID: 125115508
• Molecular Formula: C26H34O12
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.21
• IUPAC Name: [(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-2-hydroxy-2-methyl-3-oxobutanoate
• SMILES: C=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]3C(=C)C[C@@H](OC(=O)[C@@](C)(O)C(C)=O)[C@@H]12
• InChI: InChI=1S/C26H34O12/c1-9-6-15(37-25(33)26(5,34)12(4)28)18-11(3)23(32)38-22(18)17-10(2)14(7-13(9)17)35-24-21(31)20(30)19(29)16(8-27)36-24/h13-22,24,27,29-31,34H,1-3,6-8H2,4-5H3/t13-,14-,15+,16+,17-,18+,19+,20-,21+,22+,24+,26-/m0/s1
• InChIKey: ZFRBQIGYWHKJRW-NREAIICESA-N
• XLogP: -1.33
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 [(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-2-hydroxy-2-methyl-3-oxobutanoate?

The IUPAC name of [(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-2-hydroxy-2-methyl-3-oxobutanoate (CID 125115508) is [(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-2-hydroxy-2-methyl-3-oxobutanoate.

What is the SMILES notation for [(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-2-hydroxy-2-methyl-3-oxobutanoate?

The canonical SMILES for [(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-2-hydroxy-2-methyl-3-oxobutanoate is C=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]3C(=C)C[C@@H](OC(=O)[C@@](C)(O)C(C)=O)[C@@H]12.

What is the InChIKey of [(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-2-hydroxy-2-methyl-3-oxobutanoate?

The InChIKey is ZFRBQIGYWHKJRW-NREAIICESA-N. The full InChI is InChI=1S/C26H34O12/c1-9-6-15(37-25(33)26(5,34)12(4)28)18-11(3)23(32)38-22(18)17-10(2)14(7-13(9)17)35-24-21(31)20(30)19(29)16(8-27)36-24/h13-22,24,27,29-31,34H,1-3,6-8H2,4-5H3/t13-,14-,15+,16+,17-,18+,19+,20-,21+,22+,24+,26-/m0/s1.

What are the key properties of [(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-2-hydroxy-2-methyl-3-oxobutanoate?

[(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-2-hydroxy-2-methyl-3-oxobutanoate has a molecular weight of 538.55 g/mol, XLogP of -1.33, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-2-hydroxy-2-methyl-3-oxobutanoate is sourced from PubChem (CID 125115508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).