[2-[[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate

C29H43NO8 — CID 15618046

About [2-[[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate

[2-[[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate (PubChem CID 15618046) has the molecular formula C29H43NO8 and a molecular weight of 533.66 g/mol. Its IUPAC name is [2-[[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate.

Molecular Properties

• Compound Name: [2-[[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate
• PubChem CID: 15618046
• Molecular Formula: C29H43NO8
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.30
• IUPAC Name: [2-[[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate
• SMILES: C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)COC(=O)CN1CCCCC1)C=C1C(C)(C)CC[C@H](O)[C@@]12C
• InChI: InChI=1S/C29H43NO8/c1-7-26(4)16-21(32)29(35)27(5)19(25(2,3)12-11-20(27)31)15-22(28(29,6)38-26)37-24(34)18-36-23(33)17-30-13-9-8-10-14-30/h7,15,20,22,31,35H,1,8-14,16-18H2,2-6H3/t20-,22-,26-,27+,28+,29-/m0/s1
• InChIKey: RWJNJJDAKMSAJE-RMZRUHESSA-N
• XLogP: 2.48
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate?

The IUPAC name of [2-[[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate (CID 15618046) is [2-[[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate.

What is the SMILES notation for [2-[[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate?

The canonical SMILES for [2-[[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate is C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)COC(=O)CN1CCCCC1)C=C1C(C)(C)CC[C@H](O)[C@@]12C.

What is the InChIKey of [2-[[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate?

The InChIKey is RWJNJJDAKMSAJE-RMZRUHESSA-N. The full InChI is InChI=1S/C29H43NO8/c1-7-26(4)16-21(32)29(35)27(5)19(25(2,3)12-11-20(27)31)15-22(28(29,6)38-26)37-24(34)18-36-23(33)17-30-13-9-8-10-14-30/h7,15,20,22,31,35H,1,8-14,16-18H2,2-6H3/t20-,22-,26-,27+,28+,29-/m0/s1.

What are the key properties of [2-[[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate?

[2-[[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate has a molecular weight of 533.66 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate is sourced from PubChem (CID 15618046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).