[(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] 2-nitrobenzoate

C27H30N2O7 — CID 155560152

IUPAC[(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] 2-nitrobenzoate
SMILESC=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)c3ccccc3[N+](=O)[O-])[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O
InChIInChI=1S/C27H30N2O7/c1-17-8-11-22-26(2,20(17)10-9-18-13-15-35-24(18)31)14-12-23(27(22,3)28-16-30)36-25(32)19-6-4-5-7-21(19)29(33)34/h4-7,9-10,13,16,20,22-23H,1,8,11-12,14-15H2,2-3H3,(H,28,30)/b10-9+/t20-,22+,23-,26+,27+/m1/s1
InChIKeyNBHRDRUSDRHLQR-QSGCCCQJSA-N
MW494.54 g/mol
LogP4.05
Rot. Bonds7

About [(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] 2-nitrobenzoate

[(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] 2-nitrobenzoate (PubChem CID 155560152) has the molecular formula C27H30N2O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is [(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] 2-nitrobenzoate.

Molecular Properties

Compound Name[(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] 2-nitrobenzoate
PubChem CID155560152
Molecular FormulaC27H30N2O7
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name[(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] 2-nitrobenzoate
SMILESC=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)c3ccccc3[N+](=O)[O-])[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O
InChIInChI=1S/C27H30N2O7/c1-17-8-11-22-26(2,20(17)10-9-18-13-15-35-24(18)31)14-12-23(27(22,3)28-16-30)36-25(32)19-6-4-5-7-21(19)29(33)34/h4-7,9-10,13,16,20,22-23H,1,8,11-12,14-15H2,2-3H3,(H,28,30)/b10-9+/t20-,22+,23-,26+,27+/m1/s1
InChIKeyNBHRDRUSDRHLQR-QSGCCCQJSA-N
XLogP4.05
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(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] 2-nitrobenzoate with MolForge

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Related Compounds

6-[(1S,2R,4aR,5R)-2-(3-carboxypropanoyloxy)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-oxohexanoic acid
CID 44601145
4-[(E)-2-(3-hydroxy-6a,10b-dimethyl-8-methylidene-3-oxo-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-7-yl)ethenyl]-2H-furan-5-one
CID 112758139
4-[2-[(4aS,6aR,7R,10aS,10bR)-3-hydroxy-6a,10b-dimethyl-8-methylidene-3-oxo-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-7-yl]ethenyl]-2H-furan-5-one
CID 126969376
4-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethenyl]-2H-furan-5-one
CID 162868159
4-[2-[(1S,5R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-anilinoethyl]-2H-furan-5-one
CID 59070366
[1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[3-nitro-2-(5-oxo-2H-furan-4-yl)propyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate
CID 71721764
[(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate
CID 101127099
4-[(Z)-2-[(5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-aminophenyl)sulfanylethenyl]-2H-furan-5-one
CID 71721865
4-[2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-methoxyethylamino)ethyl]-2H-furan-5-one
CID 59741111
(3-oxocyclohexen-1-yl) 2-nitrobenzoate
CID 11021637
(3-methylcyclohexyl) 2-nitrobenzoate
CID 78830062
methyl 7-(2-nitrobenzoyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate
CID 20825299

Frequently Asked Questions

What is the IUPAC name of [(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] 2-nitrobenzoate?
The IUPAC name of [(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] 2-nitrobenzoate (CID 155560152) is [(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] 2-nitrobenzoate.
What is the SMILES notation for [(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] 2-nitrobenzoate?
The canonical SMILES for [(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] 2-nitrobenzoate is C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)c3ccccc3[N+](=O)[O-])[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O.
What is the InChIKey of [(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] 2-nitrobenzoate?
The InChIKey is NBHRDRUSDRHLQR-QSGCCCQJSA-N. The full InChI is InChI=1S/C27H30N2O7/c1-17-8-11-22-26(2,20(17)10-9-18-13-15-35-24(18)31)14-12-23(27(22,3)28-16-30)36-25(32)19-6-4-5-7-21(19)29(33)34/h4-7,9-10,13,16,20,22-23H,1,8,11-12,14-15H2,2-3H3,(H,28,30)/b10-9+/t20-,22+,23-,26+,27+/m1/s1.
What are the key properties of [(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] 2-nitrobenzoate?
[(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] 2-nitrobenzoate has a molecular weight of 494.54 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] 2-nitrobenzoate is sourced from PubChem (CID 155560152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).