[(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] 5-methylheptanoate

C35H50O12 — CID 153317023

About [(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] 5-methylheptanoate

[(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] 5-methylheptanoate (PubChem CID 153317023) has the molecular formula C35H50O12 and a molecular weight of 662.77 g/mol. Its IUPAC name is [(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] 5-methylheptanoate.

Molecular Properties

• Compound Name: [(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] 5-methylheptanoate
• PubChem CID: 153317023
• Molecular Formula: C35H50O12
• Molecular Weight: 662.77 g/mol
• Exact Mass: 662.33
• IUPAC Name: [(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] 5-methylheptanoate
• SMILES: C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@H]1OC(=O)CCCC(C)CC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)C=C(C)C)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
• InChI: InChI=1S/C35H50O12/c1-11-19(5)14-13-15-24(37)44-29-27-26(21(7)28(29)45-31(39)20(6)12-2)30-35(42,34(10,41)32(40)46-30)23(43-25(38)16-18(3)4)17-33(27,9)47-22(8)36/h12,16,19,23,27-30,41-42H,11,13-15,17H2,1-10H3/b20-12-/t19?,23-,27+,28-,29+,30-,33-,34+,35+/m0/s1
• InChIKey: IVLFLIDCANTJFR-OIAQQXGESA-N
• XLogP: 3.95
• TPSA: 171.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.77
LogP ≤ 5	3.95
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 [(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] 5-methylheptanoate?

The IUPAC name of [(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] 5-methylheptanoate (CID 153317023) is [(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] 5-methylheptanoate.

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

The canonical SMILES for [(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] 5-methylheptanoate is C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@H]1OC(=O)CCCC(C)CC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)C=C(C)C)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O.

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

The InChIKey is IVLFLIDCANTJFR-OIAQQXGESA-N. The full InChI is InChI=1S/C35H50O12/c1-11-19(5)14-13-15-24(37)44-29-27-26(21(7)28(29)45-31(39)20(6)12-2)30-35(42,34(10,41)32(40)46-30)23(43-25(38)16-18(3)4)17-33(27,9)47-22(8)36/h12,16,19,23,27-30,41-42H,11,13-15,17H2,1-10H3/b20-12-/t19?,23-,27+,28-,29+,30-,33-,34+,35+/m0/s1.

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

[(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] 5-methylheptanoate has a molecular weight of 662.77 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] 5-methylheptanoate is sourced from PubChem (CID 153317023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).