[6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7,8-bis[[(Z)-2-methylbut-2-enoyl]oxy]-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate

C32H44O12 — CID 102151362

About [6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7,8-bis[[(Z)-2-methylbut-2-enoyl]oxy]-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate

[6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7,8-bis[[(Z)-2-methylbut-2-enoyl]oxy]-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate (PubChem CID 102151362) has the molecular formula C32H44O12 and a molecular weight of 620.69 g/mol. Its IUPAC name is [6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7,8-bis[[(Z)-2-methylbut-2-enoyl]oxy]-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7,8-bis[[(Z)-2-methylbut-2-enoyl]oxy]-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate
• PubChem CID: 102151362
• Molecular Formula: C32H44O12
• Molecular Weight: 620.69 g/mol
• Exact Mass: 620.28
• IUPAC Name: [6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7,8-bis[[(Z)-2-methylbut-2-enoyl]oxy]-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate
• SMILES: C/C=C(/C)C(=O)OC1C(C)=C2C(C1OC(=O)/C(C)=C\C)C(C)(OC(C)=O)CC(OC(=O)C(C)CC)C1(O)C2OC(=O)C1(C)O
• InChI: InChI=1S/C32H44O12/c1-11-15(4)26(34)40-20-14-30(9,44-19(8)33)22-21(25-32(20,39)31(10,38)29(37)43-25)18(7)23(41-27(35)16(5)12-2)24(22)42-28(36)17(6)13-3/h12-13,15,20,22-25,38-39H,11,14H2,1-10H3/b16-12-,17-13-
• InChIKey: QBUQTJPKLJQGFS-MCOFMCJXSA-N
• XLogP: 2.78
• TPSA: 171.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.69
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 [6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7,8-bis[[(Z)-2-methylbut-2-enoyl]oxy]-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate?

The IUPAC name of [6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7,8-bis[[(Z)-2-methylbut-2-enoyl]oxy]-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate (CID 102151362) is [6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7,8-bis[[(Z)-2-methylbut-2-enoyl]oxy]-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate.

What is the SMILES notation for [6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7,8-bis[[(Z)-2-methylbut-2-enoyl]oxy]-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate?

The canonical SMILES for [6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7,8-bis[[(Z)-2-methylbut-2-enoyl]oxy]-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate is C/C=C(/C)C(=O)OC1C(C)=C2C(C1OC(=O)/C(C)=C\C)C(C)(OC(C)=O)CC(OC(=O)C(C)CC)C1(O)C2OC(=O)C1(C)O.

What is the InChIKey of [6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7,8-bis[[(Z)-2-methylbut-2-enoyl]oxy]-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate?

The InChIKey is QBUQTJPKLJQGFS-MCOFMCJXSA-N. The full InChI is InChI=1S/C32H44O12/c1-11-15(4)26(34)40-20-14-30(9,44-19(8)33)22-21(25-32(20,39)31(10,38)29(37)43-25)18(7)23(41-27(35)16(5)12-2)24(22)42-28(36)17(6)13-3/h12-13,15,20,22-25,38-39H,11,14H2,1-10H3/b16-12-,17-13-.

What are the key properties of [6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7,8-bis[[(Z)-2-methylbut-2-enoyl]oxy]-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate?

[6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7,8-bis[[(Z)-2-methylbut-2-enoyl]oxy]-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate has a molecular weight of 620.69 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7,8-bis[[(Z)-2-methylbut-2-enoyl]oxy]-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate is sourced from PubChem (CID 102151362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).