[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C32H38O9 — CID 172877302

About [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 172877302) has the molecular formula C32H38O9 and a molecular weight of 566.65 g/mol. Its IUPAC name is [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
• PubChem CID: 172877302
• Molecular Formula: C32H38O9
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.25
• IUPAC Name: [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]3C(C)(C)[C@]23OC(C)=O)cc1
• InChI: InChI=1S/C32H38O9/c1-17-13-24-30(37,27(17)36)15-21(16-33)14-23-26-29(4,5)32(26,41-19(3)34)28(18(2)31(23,24)38)40-25(35)12-9-20-7-10-22(39-6)11-8-20/h7-14,18,23-24,26,28,33,37-38H,15-16H2,1-6H3/b12-9+/t18-,23+,24-,26-,28-,30-,31-,32-/m1/s1
• InChIKey: KTIYQESRNLORCB-DBUDZBTFSA-N
• XLogP: 2.77
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 172877302) is [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]3C(C)(C)[C@]23OC(C)=O)cc1.

What is the InChIKey of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The InChIKey is KTIYQESRNLORCB-DBUDZBTFSA-N. The full InChI is InChI=1S/C32H38O9/c1-17-13-24-30(37,27(17)36)15-21(16-33)14-23-26-29(4,5)32(26,41-19(3)34)28(18(2)31(23,24)38)40-25(35)12-9-20-7-10-22(39-6)11-8-20/h7-14,18,23-24,26,28,33,37-38H,15-16H2,1-6H3/b12-9+/t18-,23+,24-,26-,28-,30-,31-,32-/m1/s1.

What are the key properties of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 566.65 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 172877302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).