[(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl benzoate

C27H31NO5 — CID 155569173

IUPAC[(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl benzoate
SMILESC=C1CC[C@H]2[C@@](C)(CCC(=O)N[C@@]2(C)COC(=O)c2ccccc2)[C@@H]1/C=C/C1=CCOC1=O
InChIInChI=1S/C27H31NO5/c1-18-9-12-22-26(2,21(18)11-10-20-14-16-32-24(20)30)15-13-23(29)28-27(22,3)17-33-25(31)19-7-5-4-6-8-19/h4-8,10-11,14,21-22H,1,9,12-13,15-17H2,2-3H3,(H,28,29)/b11-10+/t21-,22+,26+,27+/m1/s1
InChIKeyLCKJDMDNIAQVMC-IYFJMWNJSA-N
MW449.55 g/mol
LogP4.14
Rot. Bonds5

About [(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl benzoate

[(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl benzoate (PubChem CID 155569173) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is [(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl benzoate
PubChem CID155569173
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name[(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl benzoate
SMILESC=C1CC[C@H]2[C@@](C)(CCC(=O)N[C@@]2(C)COC(=O)c2ccccc2)[C@@H]1/C=C/C1=CCOC1=O
InChIInChI=1S/C27H31NO5/c1-18-9-12-22-26(2,21(18)11-10-20-14-16-32-24(20)30)15-13-23(29)28-27(22,3)17-33-25(31)19-7-5-4-6-8-19/h4-8,10-11,14,21-22H,1,9,12-13,15-17H2,2-3H3,(H,28,29)/b11-10+/t21-,22+,26+,27+/m1/s1
InChIKeyLCKJDMDNIAQVMC-IYFJMWNJSA-N
XLogP4.14
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl benzoate with MolForge

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Related Compounds

[2-(Tert-butylamino)-2-oxoethyl] 2-benzoylbenzoate
CID 2363875
[(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl (2R)-2-amino-3-phenylpropanoate
CID 155537131
[2-(Tert-butylamino)-2-oxo-1-phenylethyl] benzoate
CID 102255833
[2-(Tert-butylamino)-2-oxoethyl] 2-phenylbenzoate
CID 7554575
[(1S,2R,4aS,5R,8aS)-1-formamido-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] benzoate
CID 155522384
[1-(Tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2,6-dimethylbenzoate
CID 171342575
[2-(Tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl] benzoate
CID 171349881
[2-(Tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl] benzoate
CID 171353858
[2-(Tert-butylamino)-2-oxo-1-phenylethyl] 2,6-dimethylbenzoate
CID 171355416
[(1S)-2-(tert-butylamino)-2-oxo-1-[(2R,3S,5R,6S)-2,3,5,6-tetrafluoro-1-methylcyclohexyl]ethyl] benzoate
CID 139192362
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylbenzoate
CID 3324538
Ethyl 4-[(4-methoxycarbonylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate
CID 134971305

Frequently Asked Questions

What is the IUPAC name of [(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl benzoate?
The IUPAC name of [(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl benzoate (CID 155569173) is [(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl benzoate.
What is the SMILES notation for [(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl benzoate?
The canonical SMILES for [(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl benzoate is C=C1CC[C@H]2[C@@](C)(CCC(=O)N[C@@]2(C)COC(=O)c2ccccc2)[C@@H]1/C=C/C1=CCOC1=O.
What is the InChIKey of [(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl benzoate?
The InChIKey is LCKJDMDNIAQVMC-IYFJMWNJSA-N. The full InChI is InChI=1S/C27H31NO5/c1-18-9-12-22-26(2,21(18)11-10-20-14-16-32-24(20)30)15-13-23(29)28-27(22,3)17-33-25(31)19-7-5-4-6-8-19/h4-8,10-11,14,21-22H,1,9,12-13,15-17H2,2-3H3,(H,28,29)/b11-10+/t21-,22+,26+,27+/m1/s1.
What are the key properties of [(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl benzoate?
[(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl benzoate has a molecular weight of 449.55 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl benzoate is sourced from PubChem (CID 155569173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).