[(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

C27H31NO5 — CID 155522384

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] benzoate
SMILESC=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)c3ccccc3)[C@@]2(C)NC=O)[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(27(22,3)28-17-29)33-25(31)19-7-5-4-6-8-19/h4-8,10-11,14,17,21-23H,1,9,12-13,15-16H2,2-3H3,(H,28,29)/b11-10+/t21-,22+,23-,26+,27+/m1/s1
InChIKeyCINCLPQLCZNZEX-MSVBMEBJSA-N
MW449.55 g/mol
LogP4.14
Rot. Bonds6

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] benzoate

[(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 (PubChem CID 155522384) has the molecular formula C27H31NO5 and a molecular weight of 449.55 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] benzoate.

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] benzoate
PubChem CID155522384
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
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] benzoate
SMILESC=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)c3ccccc3)[C@@]2(C)NC=O)[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(27(22,3)28-17-29)33-25(31)19-7-5-4-6-8-19/h4-8,10-11,14,17,21-23H,1,9,12-13,15-16H2,2-3H3,(H,28,29)/b11-10+/t21-,22+,23-,26+,27+/m1/s1
InChIKeyCINCLPQLCZNZEX-MSVBMEBJSA-N
XLogP4.14
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] benzoate?
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] benzoate (CID 155522384) 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] benzoate.
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] benzoate?
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] benzoate is C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)c3ccccc3)[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] benzoate?
The InChIKey is CINCLPQLCZNZEX-MSVBMEBJSA-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(27(22,3)28-17-29)33-25(31)19-7-5-4-6-8-19/h4-8,10-11,14,17,21-23H,1,9,12-13,15-16H2,2-3H3,(H,28,29)/b11-10+/t21-,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] benzoate?
[(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 has a molecular weight of 449.55 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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] benzoate is sourced from PubChem (CID 155522384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).