[(4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,8-dioxo-4,5,9a,10-tetrahydro-1H-benzo[g]azulen-4-yl] benzoate

C31H34O9 — CID 44585212

About [(4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,8-dioxo-4,5,9a,10-tetrahydro-1H-benzo[g]azulen-4-yl] benzoate

[(4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,8-dioxo-4,5,9a,10-tetrahydro-1H-benzo[g]azulen-4-yl] benzoate (PubChem CID 44585212) has the molecular formula C31H34O9 and a molecular weight of 550.60 g/mol. Its IUPAC name is [(4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,8-dioxo-4,5,9a,10-tetrahydro-1H-benzo[g]azulen-4-yl] benzoate.

Molecular Properties

• Compound Name: [(4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,8-dioxo-4,5,9a,10-tetrahydro-1H-benzo[g]azulen-4-yl] benzoate
• PubChem CID: 44585212
• Molecular Formula: C31H34O9
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.22
• IUPAC Name: [(4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,8-dioxo-4,5,9a,10-tetrahydro-1H-benzo[g]azulen-4-yl] benzoate
• SMILES: C=C1C(=O)C=C[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C3=C(C)C(=O)C[C@@]3(C(C)(C)O)[C@@H](OC(C)=O)[C@H]12
• InChI: InChI=1S/C31H34O9/c1-16-21(34)13-14-30(7)24(16)26(38-18(3)32)31(29(5,6)37)15-22(35)17(2)23(31)25(27(30)39-19(4)33)40-28(36)20-11-9-8-10-12-20/h8-14,24-27,37H,1,15H2,2-7H3/t24-,25+,26-,27-,30+,31-/m0/s1
• InChIKey: WACGZKKRTYRGGY-HWNYZPKOSA-N
• XLogP: 3.45
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,8-dioxo-4,5,9a,10-tetrahydro-1H-benzo[g]azulen-4-yl] benzoate?

The IUPAC name of [(4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,8-dioxo-4,5,9a,10-tetrahydro-1H-benzo[g]azulen-4-yl] benzoate (CID 44585212) is [(4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,8-dioxo-4,5,9a,10-tetrahydro-1H-benzo[g]azulen-4-yl] benzoate.

What is the SMILES notation for [(4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,8-dioxo-4,5,9a,10-tetrahydro-1H-benzo[g]azulen-4-yl] benzoate?

The canonical SMILES for [(4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,8-dioxo-4,5,9a,10-tetrahydro-1H-benzo[g]azulen-4-yl] benzoate is C=C1C(=O)C=C[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C3=C(C)C(=O)C[C@@]3(C(C)(C)O)[C@@H](OC(C)=O)[C@H]12.

What is the InChIKey of [(4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,8-dioxo-4,5,9a,10-tetrahydro-1H-benzo[g]azulen-4-yl] benzoate?

The InChIKey is WACGZKKRTYRGGY-HWNYZPKOSA-N. The full InChI is InChI=1S/C31H34O9/c1-16-21(34)13-14-30(7)24(16)26(38-18(3)32)31(29(5,6)37)15-22(35)17(2)23(31)25(27(30)39-19(4)33)40-28(36)20-11-9-8-10-12-20/h8-14,24-27,37H,1,15H2,2-7H3/t24-,25+,26-,27-,30+,31-/m0/s1.

What are the key properties of [(4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,8-dioxo-4,5,9a,10-tetrahydro-1H-benzo[g]azulen-4-yl] benzoate?

[(4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,8-dioxo-4,5,9a,10-tetrahydro-1H-benzo[g]azulen-4-yl] benzoate has a molecular weight of 550.60 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,8-dioxo-4,5,9a,10-tetrahydro-1H-benzo[g]azulen-4-yl] benzoate is sourced from PubChem (CID 44585212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).