[(1S,2S,3S,4R,5R,7R,8R,9S,10S,13R,15S)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate

C34H44O10 — CID 163030830

About [(1S,2S,3S,4R,5R,7R,8R,9S,10S,13R,15S)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate

[(1S,2S,3S,4R,5R,7R,8R,9S,10S,13R,15S)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate (PubChem CID 163030830) has the molecular formula C34H44O10 and a molecular weight of 612.72 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5R,7R,8R,9S,10S,13R,15S)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1S,2S,3S,4R,5R,7R,8R,9S,10S,13R,15S)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 163030830
• Molecular Formula: C34H44O10
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.29
• IUPAC Name: [(1S,2S,3S,4R,5R,7R,8R,9S,10S,13R,15S)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)O[C@@H]1C[C@@H](O)[C@](C)(C=O)[C@H]2[C@H](OC(C)=O)[C@H]3O[C@H]4C[C@@H](c5ccoc5)C(C)=C4[C@]3(C)[C@@H](CC(=O)OC)[C@]21C
• InChI: InChI=1S/C34H44O10/c1-9-17(2)31(39)44-25-14-24(37)32(5,16-35)29-28(42-19(4)36)30-34(7,23(33(25,29)6)13-26(38)40-8)27-18(3)21(12-22(27)43-30)20-10-11-41-15-20/h9-11,15-16,21-25,28-30,37H,12-14H2,1-8H3/b17-9+/t21-,22+,23+,24-,25-,28+,29-,30-,32+,33+,34+/m1/s1
• InChIKey: JOVDKZRXWAATEG-XVDBJPKZSA-N
• XLogP: 4.45
• TPSA: 138.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 [(1S,2S,3S,4R,5R,7R,8R,9S,10S,13R,15S)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(1S,2S,3S,4R,5R,7R,8R,9S,10S,13R,15S)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate (CID 163030830) is [(1S,2S,3S,4R,5R,7R,8R,9S,10S,13R,15S)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(1S,2S,3S,4R,5R,7R,8R,9S,10S,13R,15S)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(1S,2S,3S,4R,5R,7R,8R,9S,10S,13R,15S)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1C[C@@H](O)[C@](C)(C=O)[C@H]2[C@H](OC(C)=O)[C@H]3O[C@H]4C[C@@H](c5ccoc5)C(C)=C4[C@]3(C)[C@@H](CC(=O)OC)[C@]21C.

What is the InChIKey of [(1S,2S,3S,4R,5R,7R,8R,9S,10S,13R,15S)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate?

The InChIKey is JOVDKZRXWAATEG-XVDBJPKZSA-N. The full InChI is InChI=1S/C34H44O10/c1-9-17(2)31(39)44-25-14-24(37)32(5,16-35)29-28(42-19(4)36)30-34(7,23(33(25,29)6)13-26(38)40-8)27-18(3)21(12-22(27)43-30)20-10-11-41-15-20/h9-11,15-16,21-25,28-30,37H,12-14H2,1-8H3/b17-9+/t21-,22+,23+,24-,25-,28+,29-,30-,32+,33+,34+/m1/s1.

What are the key properties of [(1S,2S,3S,4R,5R,7R,8R,9S,10S,13R,15S)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate?

[(1S,2S,3S,4R,5R,7R,8R,9S,10S,13R,15S)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate has a molecular weight of 612.72 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S,4R,5R,7R,8R,9S,10S,13R,15S)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 163030830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).