ethyl 2-[6-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl]benzoate

C29H33NO4 — CID 11691128

IUPACethyl 2-[6-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl]benzoate
SMILESCCOC(=O)c1ccccc1-c1ccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)nc1
InChIInChI=1S/C29H33NO4/c1-3-33-28(31)25-11-7-6-10-23(25)20-12-13-21(30-17-20)14-15-24-22-9-5-4-8-19(22)16-26-27(24)18(2)34-29(26)32/h6-7,10-15,17-19,22,24,26-27H,3-5,8-9,16H2,1-2H3/b15-14+/t18-,19+,22-,24+,26-,27+/m1/s1
InChIKeyBVECYDMQNJEAAT-XXODKWSMSA-N
MW459.59 g/mol
LogP5.94
Rot. Bonds5

About ethyl 2-[6-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl]benzoate

ethyl 2-[6-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl]benzoate (PubChem CID 11691128) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is ethyl 2-[6-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[6-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl]benzoate
PubChem CID11691128
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Nameethyl 2-[6-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl]benzoate
SMILESCCOC(=O)c1ccccc1-c1ccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)nc1
InChIInChI=1S/C29H33NO4/c1-3-33-28(31)25-11-7-6-10-23(25)20-12-13-21(30-17-20)14-15-24-22-9-5-4-8-19(22)16-26-27(24)18(2)34-29(26)32/h6-7,10-15,17-19,22,24,26-27H,3-5,8-9,16H2,1-2H3/b15-14+/t18-,19+,22-,24+,26-,27+/m1/s1
InChIKeyBVECYDMQNJEAAT-XXODKWSMSA-N
XLogP5.94
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[6-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl]benzoate?
The IUPAC name of ethyl 2-[6-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl]benzoate (CID 11691128) is ethyl 2-[6-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl]benzoate.
What is the SMILES notation for ethyl 2-[6-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl]benzoate?
The canonical SMILES for ethyl 2-[6-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl]benzoate is CCOC(=O)c1ccccc1-c1ccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)nc1.
What is the InChIKey of ethyl 2-[6-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl]benzoate?
The InChIKey is BVECYDMQNJEAAT-XXODKWSMSA-N. The full InChI is InChI=1S/C29H33NO4/c1-3-33-28(31)25-11-7-6-10-23(25)20-12-13-21(30-17-20)14-15-24-22-9-5-4-8-19(22)16-26-27(24)18(2)34-29(26)32/h6-7,10-15,17-19,22,24,26-27H,3-5,8-9,16H2,1-2H3/b15-14+/t18-,19+,22-,24+,26-,27+/m1/s1.
What are the key properties of ethyl 2-[6-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl]benzoate?
ethyl 2-[6-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl]benzoate has a molecular weight of 459.59 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl]benzoate is sourced from PubChem (CID 11691128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).