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

C30H33FN2O6 — CID 24830435

IUPACmethyl 2-[[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamoyloxy]acetate
SMILESCOC(=O)COC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C30H33FN2O6/c1-17-28-25(11-8-22-7-6-19(15-32-22)18-4-3-5-21(31)12-18)24-10-9-23(33-30(36)38-16-27(34)37-2)13-20(24)14-26(28)29(35)39-17/h3-8,11-12,15,17,20,23-26,28H,9-10,13-14,16H2,1-2H3,(H,33,36)/b11-8+/t17-,20+,23-,24-,25+,26-,28+/m1/s1
InChIKeyBIYDWRXIMXNIDD-AKLUKLHNSA-N
MW536.60 g/mol
LogP4.78
Rot. Bonds6

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

methyl 2-[[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamoyloxy]acetate (PubChem CID 24830435) has the molecular formula C30H33FN2O6 and a molecular weight of 536.60 g/mol. Its IUPAC name is methyl 2-[[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamoyloxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamoyloxy]acetate
PubChem CID24830435
Molecular FormulaC30H33FN2O6
Molecular Weight536.60 g/mol
Exact Mass536.23
IUPAC Namemethyl 2-[[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamoyloxy]acetate
SMILESCOC(=O)COC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C30H33FN2O6/c1-17-28-25(11-8-22-7-6-19(15-32-22)18-4-3-5-21(31)12-18)24-10-9-23(33-30(36)38-16-27(34)37-2)13-20(24)14-26(28)29(35)39-17/h3-8,11-12,15,17,20,23-26,28H,9-10,13-14,16H2,1-2H3,(H,33,36)/b11-8+/t17-,20+,23-,24-,25+,26-,28+/m1/s1
InChIKeyBIYDWRXIMXNIDD-AKLUKLHNSA-N
XLogP4.78
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Related Compounds

Vorapaxar
CID 10077130
Vorapaxar Sulfate
CID 10077129
(3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-{(E)-2-[5-(3-trifluoromethyl-phenyl)-pyridin-2-yl]-vinyl}-decahydro-naphtho[2,3-c]furan-1-one
CID 9804049
Sch-602539
CID 16214871
Vorapaxar metabolite M19
CID 24878828
ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]fur an-6-yl]carbamate
CID 16678473
(3R,3aS,4S,5R,6S,7aR)-5-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 9886874
(3R,3aS,4S,4aR,8aS,9aR,E)-3-methyl-4-(2-(5-(pyridin-3-yl)pyridin-2-yl)vinyl)-decahydronaphtho[2,3-c]furan-1(3H)-one
CID 9908345
(3R,3aS,4S,4aR,8aS,9aR)-4-{(E)-2-[5-(3-Fluoro-phenyl)-pyridin-2-yl]-vinyl}-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 11697104
propyl (1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-fluorophenyl)pyridin-2-yl)vinyl)-1-methyl-3-oxo-dodecahydronaphtho[2,3-c]furan-6-ylcarbamate
CID 24830436
methyl (1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-fluorophenyl)pyridin-2-yl)vinyl)-1-methyl-3-oxo-dodecahydronaphtho[2,3-c]furan-6-ylcarbamate
CID 24830595
ethyl (1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-((E)-2-(5-(3-(trifluoromethyl)phenyl)pyridin-2-yl)vinyl)-dodecahydronaphtho[2,3-c]furan-6-ylcarbamate
CID 24878827

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamoyloxy]acetate?
The IUPAC name of methyl 2-[[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamoyloxy]acetate (CID 24830435) is methyl 2-[[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamoyloxy]acetate.
What is the SMILES notation for methyl 2-[[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamoyloxy]acetate?
The canonical SMILES for methyl 2-[[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamoyloxy]acetate is COC(=O)COC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1.
What is the InChIKey of methyl 2-[[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamoyloxy]acetate?
The InChIKey is BIYDWRXIMXNIDD-AKLUKLHNSA-N. The full InChI is InChI=1S/C30H33FN2O6/c1-17-28-25(11-8-22-7-6-19(15-32-22)18-4-3-5-21(31)12-18)24-10-9-23(33-30(36)38-16-27(34)37-2)13-20(24)14-26(28)29(35)39-17/h3-8,11-12,15,17,20,23-26,28H,9-10,13-14,16H2,1-2H3,(H,33,36)/b11-8+/t17-,20+,23-,24-,25+,26-,28+/m1/s1.
What are the key properties of methyl 2-[[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamoyloxy]acetate?
methyl 2-[[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamoyloxy]acetate has a molecular weight of 536.60 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamoyloxy]acetate is sourced from PubChem (CID 24830435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).